N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanediamide

• ChemBase编号: 409950
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H22N4O3/c1-13-7-8-16(14(2)11-13)24-20(27)12-19(26)22-10-9-18-23-17-6-4-3-5-15(17)21(28)25-18/h3-8,11H,9-10,12H2,1-2H3,(H,22,26)(H,24,27)(H,23,25,28)
• InChIKey: YWZZKPWKGLPTJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanediamide
• IUPAC传统名: N'-(2,4-dimethylphenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanediamide
• 别名: N-(2,4-dimethylphenyl)-N'-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 9.896076
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2552207
• LogD (pH = 7.4): 2.257501
• Log P: 2.258543
• 摩尔折射率: 109.5966 cm^3
• 极化性: 39.731106 Å^3
• 极化表面积: 99.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.66
• 极化表面积: 103.95 Å^2
• 可自由旋转的化学键: 6