N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(quinolin-5-ylmethyl)acetamide

• ChemBase编号: 763645
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(cn(c2c1cccc2)C)CC(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccn2)C)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C22H21N3O/c1-24-15-17(19-8-3-4-11-21(19)24)13-22(26)25(2)14-16-7-5-10-20-18(16)9-6-12-23-20/h3-12,15H,13-14H2,1-2H3
• InChIKey: JCWUTSUWGKDSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(quinolin-5-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(1-methylindol-3-yl)-N-(quinolin-5-ylmethyl)acetamide
• 别名: N-methyl-2-(1-methyl-1H-indol-3-yl)-N-(5-quinolinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4378843
• LogD (pH = 7.4): 3.4557366
• Log P: 3.4559696
• 摩尔折射率: 103.4983 cm^3
• 极化性: 42.19438 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.96
• LOG S: -5.34
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4