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

• ChemBase编号: 865427
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(nc[nH]n1)c1c(C(=O)NCCOc2c3nc(ccc3ccc2)C)cccc1
• Canonical SMILES: Cc1ccc2c(n1)c(OCCNC(=O)c1ccccc1c1nc[nH]n1)ccc2
• InChI: InChI=1S/C21H19N5O2/c1-14-9-10-15-5-4-8-18(19(15)25-14)28-12-11-22-21(27)17-7-3-2-6-16(17)20-23-13-24-26-20/h2-10,13H,11-12H2,1H3,(H,22,27)(H,23,24,26)
• InChIKey: ZMINCGYIPGTYEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.829631
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9257503
• LogD (pH = 7.4): 2.9142852
• Log P: 2.9298923
• 摩尔折射率: 117.3707 cm^3
• 极化性: 41.70663 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 1.89
• LOG S: -3.54
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6