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

• ChemBase编号: 441261
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCCc1nc2ccccc2c(=O)[nH]1)N(C)C
• InChI: InChI=1S/C21H24N4O2/c1-14-7-6-8-15(13-14)19(25(2)3)21(27)22-12-11-18-23-17-10-5-4-9-16(17)20(26)24-18/h4-10,13,19H,11-12H2,1-3H3,(H,22,27)(H,23,24,26)
• InChIKey: QBSCWKMUQDPVPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.897537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.386622
• LogD (pH = 7.4): 1.9639305
• Log P: 2.2465193
• 摩尔折射率: 107.7209 cm^3
• 极化性: 40.117485 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 2.26
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 6