1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

• ChemBase编号: 621278
• 分子式: C14H15F3N2O
• 平均质量: 284.2769096
• 单一同位素质量: 284.11364777
• SMILES: n1(c(c(c2c1c(ccc2)C)C)C(=O)NCC(F)(F)F)C
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)NCC(F)(F)F
• InChI: InChI=1S/C14H15F3N2O/c1-8-5-4-6-10-9(2)12(19(3)11(8)10)13(20)18-7-14(15,16)17/h4-6H,7H2,1-3H3,(H,18,20)
• InChIKey: IWZROMKIJJHBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide
• IUPAC传统名: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)indole-2-carboxamide
• 别名: 1,3,7-trimethyl-N-(2,2,2-trifluoroethyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.59144
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.2719402
• LogD (pH = 7.4): 3.2719405
• Log P: 3.2719405
• 摩尔折射率: 71.4263 cm^3
• 极化性: 26.5397 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: 3.04
• LOG S: -3.87
• 极化表面积: 34.03 Å^2
• 可自由旋转的化学键: 3