2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

• ChemBase编号: 653125
• 分子式: C17H23F3N2O2
• 平均质量: 344.3719296
• 单一同位素质量: 344.17116265
• SMILES: c12c(c(n(c1CCCC2=O)CCCC)C)CC(=O)NCC(F)(F)F
• Canonical SMILES: CCCCn1c(C)c(c2c1CCCC2=O)CC(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H23F3N2O2/c1-3-4-8-22-11(2)12(9-15(24)21-10-17(18,19)20)16-13(22)6-5-7-14(16)23/h3-10H2,1-2H3,(H,21,24)
• InChIKey: TVCDTQKPCMYODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• IUPAC传统名: 2-(1-butyl-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
• 别名: 2-(1-butyl-2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)-N-(2,2,2-trifluoroethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.08947
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8818069
• LogD (pH = 7.4): 2.8810313
• Log P: 2.8818169
• 摩尔折射率: 86.5136 cm^3
• 极化性: 31.660223 Å^3
• 极化表面积: 51.1 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: 1
• Log P: 3.25
• LOG S: -5.58
• 极化表面积: 51.1 Å^2
• 可自由旋转的化学键: 4