N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide

• ChemBase编号: 606415
• 分子式: C16H19F3N2O
• 平均质量: 312.3300696
• 单一同位素质量: 312.1449479
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)CCC(F)(F)F)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H19F3N2O/c1-3-13-10(2)12-8-11(4-5-14(12)21-13)9-20-15(22)6-7-16(17,18)19/h4-5,8,21H,3,6-7,9H2,1-2H3,(H,20,22)
• InChIKey: SDVKMTNQVICRFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4,4,4-trifluorobutanamide

理论计算性质

JChem

• Acid pKa: 13.284724
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.587394
• LogD (pH = 7.4): 3.5873935
• Log P: 3.587394
• 摩尔折射率: 79.7878 cm^3
• 极化性: 30.453804 Å^3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.3
• 极化表面积: 44.89 Å^2
• 可自由旋转的化学键: 6