N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 405681
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)c1nnn(n1)C)C
• InChI: InChI=1S/C21H20N6O2/c1-26(13-16-10-11-18(29-3)19-17(16)5-4-12-22-19)21(28)15-8-6-14(7-9-15)20-23-25-27(2)24-20/h4-12H,13H2,1-3H3
• InChIKey: HOVXGUWRSRBNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1205885
• LogD (pH = 7.4): 3.1210167
• Log P: 3.1210222
• 摩尔折射率: 132.5051 cm^3
• 极化性: 42.662006 Å^3
• 极化表面积: 86.03 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: 6
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.27
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5