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

• ChemBase编号: 531702
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCOc1c2ncccc2ccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C22H21N3O3/c1-25-18-9-8-17(27-2)13-16(18)14-19(25)22(26)24-11-12-28-20-7-3-5-15-6-4-10-23-21(15)20/h3-10,13-14H,11-12H2,1-2H3,(H,24,26)
• InChIKey: KFGCZAPTHORPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[2-(quinolin-8-yloxy)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[2-(quinolin-8-yloxy)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-[2-(8-quinolinyloxy)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.959214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9330733
• LogD (pH = 7.4): 2.9340222
• Log P: 2.9340343
• 摩尔折射率: 106.8305 cm^3
• 极化性: 43.24835 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.05
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6