5-fluoro-N,3-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 408023
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(CCn1c(cc2c1cccc2)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N(CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C22H22FN3O/c1-14-12-16-6-4-5-7-20(16)26(14)11-10-25(3)22(27)21-15(2)18-13-17(23)8-9-19(18)24-21/h4-9,12-13,24H,10-11H2,1-3H3
• InChIKey: YAHJZHHUXQKJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,3-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N,3-dimethyl-N-[2-(2-methylindol-1-yl)ethyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N,3-dimethyl-N-[2-(2-methyl-1H-indol-1-yl)ethyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.565394
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.269845
• LogD (pH = 7.4): 4.2698445
• Log P: 4.269845
• 摩尔折射率: 106.3733 cm^3
• 极化性: 41.892838 Å^3
• 极化表面积: 41.03 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: 1
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.97
• 极化表面积: 41.03 Å^2
• 可自由旋转的化学键: 4