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CAS 786706-21-6 4-Butoxy-N-[1,4-dihydro-2-(4-methoxyphenyl)-4-oxo-3(2H)-quinazolinyl]benzamide molecular structure lightbox
CAS RN: 786706-21-6

4-Butoxy-N-[1,4-dihydro-2-(4-methoxyphenyl)-4-oxo-3(2H)-quinazolinyl]benzamide

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5 package records4 with current stock1 grade group
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Batchno.20250123 10mg In stock Inquiry
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  • Product code: starshine_CAS786706-21-6
  • Purity/Analytical Methods: >99.0%
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786706-21-6 / 4-butoxy-N-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]benzamide

Standard CAS: 786706-21-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
786706-21-6
Multi CAS
No
Molecular Formula
C26H27N3O4
Molecular Weight
445.500000
Exact Mass
445.200156
InChI
InChI=1S/C26H27N3O4/c1-3-4-17-33-21-15-11-19(12-16-21)25(30)28-29-24(18-9-13-20(32-2)14-10-18)27-23-8-6-5-7-22(23)26(29)31/h5-16,24,27H,3-4,17H2,1-2H3,(H,28,30)
InChIKey
XORVAHQXRDLSFT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
18
Fraction Csp3
0.23
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
2
Molar refractivity
126.28
TPSA
79.9

LogP / Solubility

WLOGP
4.79
MLOGP
4.24
XLogP3
5.1
Consensus LogP
4.71
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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