N-(quinolin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

• ChemBase编号: 539628
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)NCc1cc2c(nc1)cccc2
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NCc1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H23N3O/c1-14-8-9-15(2)23-22(14)19(16(3)26-23)11-21(27)25-13-17-10-18-6-4-5-7-20(18)24-12-17/h4-10,12,26H,11,13H2,1-3H3,(H,25,27)
• InChIKey: FSFAFZPQOIVQFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(quinolin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• IUPAC传统名: N-(quinolin-3-ylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
• 别名: N-(3-quinolinylmethyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.772311
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.2156215
• LogD (pH = 7.4): 4.2347713
• Log P: 4.2350216
• 摩尔折射率: 108.937 cm^3
• 极化性: 43.87804 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.53
• LOG S: -5.93
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4