2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 448658
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H22N4O2/c1-13-8-4-5-9-14(13)18(24(2)3)20(26)21-12-17-22-16-11-7-6-10-15(16)19(25)23-17/h4-11,18H,12H2,1-3H3,(H,21,26)(H,22,23,25)
• InChIKey: KATBLGXCRDJTBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-methylphenyl)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.655525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.110381655
• LogD (pH = 7.4): 1.7045089
• Log P: 2.0095065
• 摩尔折射率: 103.0215 cm^3
• 极化性: 38.27612 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.02
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4