N-(3-butoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

• ChemBase编号: 628820
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(N1C(CCO)CCC1)Nc1cc(OCCCC)ccc1
• Canonical SMILES: CCCCOc1cccc(c1)NC(=O)N1CCCC1CCO
• InChI: InChI=1S/C17H26N2O3/c1-2-3-12-22-16-8-4-6-14(13-16)18-17(21)19-10-5-7-15(19)9-11-20/h4,6,8,13,15,20H,2-3,5,7,9-12H2,1H3,(H,18,21)
• InChIKey: IMDFWBJDPONTSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-butoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-butoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide
• 别名: N-(3-butoxyphenyl)-2-(2-hydroxyethyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.982037
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3264127
• LogD (pH = 7.4): 2.3264117
• Log P: 2.3264127
• 摩尔折射率: 88.0968 cm^3
• 极化性: 33.48683 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 2.67
• LOG S: -3.71
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7