N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 456666
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1c2c(n(c1)C)ccc(C(=O)N(Cc1c3c(nccc3)c(cc1)OC)C)c2
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc2c(c1)ncn2C)C
• InChI: InChI=1S/C21H20N4O2/c1-24(21(26)14-6-8-18-17(11-14)23-13-25(18)2)12-15-7-9-19(27-3)20-16(15)5-4-10-22-20/h4-11,13H,12H2,1-3H3
• InChIKey: BQBRQVSAMKBNBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 2.4343529
• LogD (pH = 7.4): 2.504634
• Log P: 2.505629
• 摩尔折射率: 103.7341 cm^3
• 极化性: 41.68199 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 1.06
• LOG S: -3.84
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0