2-{3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide

• ChemBase编号: 494674
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1(c(nc(n1)C)c1cc(OCC(=O)N)ccc1)c1c2ncccc2ccc1
• Canonical SMILES: NC(=O)COc1cccc(c1)c1nc(nn1c1cccc2c1nccc2)C
• InChI: InChI=1S/C20H17N5O2/c1-13-23-20(15-6-2-8-16(11-15)27-12-18(21)26)25(24-13)17-9-3-5-14-7-4-10-22-19(14)17/h2-11H,12H2,1H3,(H2,21,26)
• InChIKey: SJKFVMTUNTWUGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]phenoxy}acetamide
• 别名: 2-[3-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 15.24998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5761986
• LogD (pH = 7.4): 2.5784447
• Log P: 2.5784733
• 摩尔折射率: 111.6111 cm^3
• 极化性: 40.758015 Å^3
• 极化表面积: 95.92 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: 1
• Log P: 2.51
• LOG S: -3.97
• 极化表面积: 95.92 Å^2
• 可自由旋转的化学键: 5