N-[(3-chlorophenyl)methyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-propylpropanamide

• ChemBase编号: 516030
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(=O)n(cnc2c1cccc2)CCC(=O)N(Cc1cc(Cl)ccc1)CCC
• Canonical SMILES: CCCN(C(=O)CCn1cnc2c(c1=O)cccc2)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2/c1-2-11-24(14-16-6-5-7-17(22)13-16)20(26)10-12-25-15-23-19-9-4-3-8-18(19)21(25)27/h3-9,13,15H,2,10-12,14H2,1H3
• InChIKey: JMVNTSFUGIVYEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-chlorophenyl)methyl]-3-(4-oxo-3,4-dihydroquinazolin-3-yl)-N-propylpropanamide
• IUPAC传统名: N-[(3-chlorophenyl)methyl]-3-(4-oxoquinazolin-3-yl)-N-propylpropanamide
• 别名: N-(3-chlorobenzyl)-3-(4-oxoquinazolin-3(4H)-yl)-N-propylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5092669
• LogD (pH = 7.4): 3.5116413
• Log P: 3.5116715
• 摩尔折射率: 108.8857 cm^3
• 极化性: 40.539436 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -5.25
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7