4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide

• ChemBase编号: 315251
• 分子式: C19H28N2O5S
• 平均质量: 396.50102
• 单一同位素质量: 396.17189301
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C19H28N2O5S/c1-3-26-18-8-6-16(14-15(18)2)17(22)7-9-19(23)20-10-13-27(24,25)21-11-4-5-12-21/h6,8,14H,3-5,7,9-13H2,1-2H3,(H,20,23)
• InChIKey: FVSJPEGOVRPAJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-4-oxo-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.832551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78361195
• LogD (pH = 7.4): 0.78361195
• Log P: 0.78361195
• 摩尔折射率: 103.8821 cm^3
• 极化性: 40.762127 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.53
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 9