N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide

• ChemBase编号: 828762
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(NCC(=O)Nc1ccccc1C)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H22N4O3/c1-15-7-2-4-9-17(15)24-20(27)13-22-19(26)11-6-12-25-14-23-18-10-5-3-8-16(18)21(25)28/h2-5,7-10,14H,6,11-13H2,1H3,(H,22,26)(H,24,27)
• InChIKey: ZULAPBYDUWHTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamide
• IUPAC传统名: N-{[(2-methylphenyl)carbamoyl]methyl}-4-(4-oxoquinazolin-3-yl)butanamide
• 别名: N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-4-(4-oxoquinazolin-3(4H)-yl)butanamide

理论计算性质

JChem

• Acid pKa: 12.620144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7924565
• LogD (pH = 7.4): 1.7944869
• Log P: 1.7945151
• 摩尔折射率: 109.4571 cm^3
• 极化性: 39.807297 Å^3
• 极化表面积: 90.87 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: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7