1-(2-hydroxyethyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 483608
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1c3c(nccc3)ccc1)C)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C21H20N4O2/c1-24(13-16-4-2-6-18-17(16)5-3-9-22-18)21(27)15-7-8-20-19(12-15)23-14-25(20)10-11-26/h2-9,12,14,26H,10-11,13H2,1H3
• InChIKey: ZCIBEKUNGZPHNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-(quinolin-5-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-methyl-N-(quinolin-5-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-methyl-N-(5-quinolinylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8905659
• LogD (pH = 7.4): 1.9720721
• Log P: 1.9731983
• 摩尔折射率: 103.5632 cm^3
• 极化性: 41.618538 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.88
• LOG S: -3.69
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5