1-(2-hydroxyethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 599290
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)c1cc2ncn(c2cc1)CCO)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H19N5O3/c1-24(11-18-22-15-5-3-2-4-14(15)19(27)23-18)20(28)13-6-7-17-16(10-13)21-12-25(17)8-9-26/h2-7,10,12,26H,8-9,11H2,1H3,(H,22,23,27)
• InChIKey: RZVNUJOFQVJVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.648701
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50112706
• LogD (pH = 7.4): 0.56282955
• Log P: 0.56584
• 摩尔折射率: 105.8601 cm^3
• 极化性: 39.63754 Å^3
• 极化表面积: 99.82 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: 5
• 质子供体: 2
• Log P: -0.13
• LOG S: -3.15
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5