5-fluoro-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 613866
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1cc(OC)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1c(C)c2c(n1C)ccc(c2)F)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H25FN2O3/c1-15-19-13-17(23)8-9-20(19)24(2)21(15)22(26)25(10-11-27-3)14-16-6-5-7-18(12-16)28-4/h5-9,12-13H,10-11,14H2,1-4H3
• InChIKey: HIILRQMLJSCMCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-1,3-dimethylindole-2-carboxamide
• 别名: 5-fluoro-N-(3-methoxybenzyl)-N-(2-methoxyethyl)-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.689627
• LogD (pH = 7.4): 3.6896272
• Log P: 3.6896272
• 摩尔折射率: 108.1674 cm^3
• 极化性: 41.711388 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -4.31
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7