N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}furan-3-carboxamide

• ChemBase编号: 653642
• 分子式: C17H17ClN2O3
• 平均质量: 332.78148
• 单一同位素质量: 332.09277009
• SMILES: N1(C(=O)CC(NC(=O)c2cocc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cocc1
• InChI: InChI=1S/C17H17ClN2O3/c18-14-3-1-2-12(8-14)4-6-20-10-15(9-16(20)21)19-17(22)13-5-7-23-11-13/h1-3,5,7-8,11,15H,4,6,9-10H2,(H,19,22)
• InChIKey: KGTNDLOZOJUGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}furan-3-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}furan-3-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 14.129519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0486343
• LogD (pH = 7.4): 2.0486343
• Log P: 2.0486343
• 摩尔折射率: 86.8197 cm^3
• 极化性: 33.070873 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.5
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5