5-methoxy-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide

• ChemBase编号: 787690
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(C(F)(F)F)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H16F3N3O2/c1-24-14-6-5-13(26-2)8-12(14)9-15(24)17(25)23-16(18(19,20)21)11-4-3-7-22-10-11/h3-10,16H,1-2H3,(H,23,25)
• InChIKey: LTXRTWCZOJMOGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-1-methyl-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]indole-2-carboxamide
• 别名: 5-methoxy-1-methyl-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.852414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.592942
• LogD (pH = 7.4): 2.6531553
• Log P: 2.653994
• 摩尔折射率: 89.933 cm^3
• 极化性: 34.222878 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: 2.59
• LOG S: -2.76
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5