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

• ChemBase编号: 623306
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(cnnc1)c1ccc(C(=O)N(Cc2c3c(nccc3)c(cc2)OC)C)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H19N5O2/c1-25(12-16-7-10-19(28-2)20-18(16)4-3-11-22-20)21(27)15-5-8-17(9-6-15)26-13-23-24-14-26/h3-11,13-14H,12H2,1-2H3
• InChIKey: RGBPFSLHUMHIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7978363
• LogD (pH = 7.4): 1.7984004
• Log P: 1.7984076
• 摩尔折射率: 118.0915 cm^3
• 极化性: 41.782223 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 1.53
• LOG S: -3.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5