N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 606780
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(c2cc(C(=O)NCCOc3c4nc(ccc4ccc3)C)ccc2)cnnc1
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1cccc(c1)n1cnnc1)ccc2
• InChI: InChI=1S/C21H19N5O2/c1-15-8-9-16-4-3-7-19(20(16)25-15)28-11-10-22-21(27)17-5-2-6-18(12-17)26-13-23-24-14-26/h2-9,12-14H,10-11H2,1H3,(H,22,27)
• InChIKey: MHTWFANPDVVEJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1,2,4-triazol-4-yl)benzamide
• 别名: N-{2-[(2-methyl-8-quinolinyl)oxy]ethyl}-3-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.198886
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7793115
• LogD (pH = 7.4): 1.7832984
• Log P: 1.7833494
• 摩尔折射率: 117.2627 cm^3
• 极化性: 41.706844 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.67
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6