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

• ChemBase编号: 400533
• 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(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-7-6-8-14(11-13)18(24(2)3)20(26)21-12-17-22-16-10-5-4-9-15(16)19(25)23-17/h4-11,18H,12H2,1-3H3,(H,21,26)(H,22,23,25)
• InChIKey: LAIGDRIUHLXAEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.655289
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.1530339
• LogD (pH = 7.4): 1.7261664
• Log P: 2.0095065
• 摩尔折射率: 103.0215 cm^3
• 极化性: 38.27582 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: 1.64
• LOG S: -3.15
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5