1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-indole-5-carboxamide

• ChemBase编号: 571481
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C(=O)(N(Cc1c2c(nccc2)c(cc1)OC)C)c1cc2c(n(cc2)CC)cc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(C(=O)c1ccc2c(c1)ccn2CC)C
• InChI: InChI=1S/C23H23N3O2/c1-4-26-13-11-16-14-17(7-9-20(16)26)23(27)25(2)15-18-8-10-21(28-3)22-19(18)6-5-12-24-22/h5-14H,4,15H2,1-3H3
• InChIKey: OEDMYTBHWCMSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-indole-5-carboxamide
• IUPAC传统名: 1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methylindole-5-carboxamide
• 别名: 1-ethyl-N-[(8-methoxyquinolin-5-yl)methyl]-N-methyl-1H-indole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6745055
• LogD (pH = 7.4): 3.6749353
• Log P: 3.6749408
• 摩尔折射率: 110.6587 cm^3
• 极化性: 44.44392 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.69
• LOG S: -5.33
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5