N-(2-ethoxybutyl)-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

• ChemBase编号: 420896
• 分子式: C17H23FN2O2
• 平均质量: 306.3751232
• 单一同位素质量: 306.17435621
• SMILES: n1(c(c(c2c1ccc(c2)F)C)C(=O)NCC(OCC)CC)C
• Canonical SMILES: CCOC(CNC(=O)c1c(C)c2c(n1C)ccc(c2)F)CC
• InChI: InChI=1S/C17H23FN2O2/c1-5-13(22-6-2)10-19-17(21)16-11(3)14-9-12(18)7-8-15(14)20(16)4/h7-9,13H,5-6,10H2,1-4H3,(H,19,21)
• InChIKey: OCRWZPDLNSQZQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-ethoxybutyl)-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-(2-ethoxybutyl)-5-fluoro-1,3-dimethylindole-2-carboxamide
• 别名: N-(2-ethoxybutyl)-5-fluoro-1,3-dimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 16.530878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1950545
• LogD (pH = 7.4): 3.1950545
• Log P: 3.1950545
• 摩尔折射率: 85.8863 cm^3
• 极化性: 33.286743 Å^3
• 极化表面积: 43.26 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: 2
• 质子供体: 1
• Log P: 2.83
• LOG S: -3.85
• 极化表面积: 43.26 Å^2
• 可自由旋转的化学键: 6