2-(dimethylamino)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide

• ChemBase编号: 711311
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C1(C(=O)NCc2[nH]c(=O)c3c(n2)cccc3)(Cc2c(C1)cccc2)N(C)C
• Canonical SMILES: CN(C1(Cc2c(C1)cccc2)C(=O)NCc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C21H22N4O2/c1-25(2)21(11-14-7-3-4-8-15(14)12-21)20(27)22-13-18-23-17-10-6-5-9-16(17)19(26)24-18/h3-10H,11-13H2,1-2H3,(H,22,27)(H,23,24,26)
• InChIKey: DJMYXANUJOKNJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3-dihydro-1H-indene-2-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-dihydroindene-2-carboxamide
• 别名: 2-(dimethylamino)-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-2-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 9.658811
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35377824
• LogD (pH = 7.4): 1.3698481
• Log P: 1.7993389
• 摩尔折射率: 106.0096 cm^3
• 极化性: 39.466885 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.65
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 3