1-methyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-indole-6-carboxamide

• ChemBase编号: 728997
• 分子式: C21H19N3O2
• 平均质量: 345.39446
• 单一同位素质量: 345.14772686
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCOc1c2ncccc2ccc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H19N3O2/c1-24-12-9-15-7-8-17(14-18(15)24)21(25)23-11-13-26-19-6-2-4-16-5-3-10-22-20(16)19/h2-10,12,14H,11,13H2,1H3,(H,23,25)
• InChIKey: WRMURXDWWMUBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-[2-(quinolin-8-yloxy)ethyl]indole-6-carboxamide
• 别名: 1-methyl-N-[2-(8-quinolinyloxy)ethyl]-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.956563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1707435
• LogD (pH = 7.4): 3.1716924
• Log P: 3.1717045
• 摩尔折射率: 100.4898 cm^3
• 极化性: 40.75745 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.23
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5