1-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide

• ChemBase编号: 756928
• 分子式: C12H11F3N2O
• 平均质量: 256.2237496
• 单一同位素质量: 256.08234764
• SMILES: c12n(ccc2ccc(c1)C(=O)NCC(F)(F)F)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCC(F)(F)F
• InChI: InChI=1S/C12H11F3N2O/c1-17-5-4-8-2-3-9(6-10(8)17)11(18)16-7-12(13,14)15/h2-6H,7H2,1H3,(H,16,18)
• InChIKey: CMIWQEHHNFPKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide
• IUPAC传统名: 1-methyl-N-(2,2,2-trifluoroethyl)indole-6-carboxamide
• 别名: 1-methyl-N-(2,2,2-trifluoroethyl)-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.863865
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3250964
• LogD (pH = 7.4): 2.3250964
• Log P: 2.3250964
• 摩尔折射率: 61.4664 cm^3
• 极化性: 23.041412 Å^3
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.19
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3