5-methoxy-N,3-dimethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide

• ChemBase编号: 828834
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1cccc2c1cccn2)C
• InChI: InChI=1S/C22H21N3O2/c1-14-18-12-16(27-3)9-10-20(18)24-21(14)22(26)25(2)13-15-6-4-8-19-17(15)7-5-11-23-19/h4-12,24H,13H2,1-3H3
• InChIKey: ANCDSKUMVYKVFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N,3-dimethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N,3-dimethyl-N-(quinolin-5-ylmethyl)-1H-indole-2-carboxamide
• 别名: 5-methoxy-N,3-dimethyl-N-(5-quinolinylmethyl)-1H-indole-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.01
• LOG S: -4.65
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1

JChem

• 摩尔折射率: 105.9321 cm^3
• 极化性: 42.60271 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.791726
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5097957
• LogD (pH = 7.4): 3.5276463
• Log P: 3.5278792