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

• ChemBase编号: 855902
• 分子式: C18H18ClN3O2
• 平均质量: 343.80742
• 单一同位素质量: 343.10875451
• SMILES: N1(C(=O)CC(NC(=O)c2cnccc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cccnc1
• InChI: InChI=1S/C18H18ClN3O2/c19-15-5-1-3-13(9-15)6-8-22-12-16(10-17(22)23)21-18(24)14-4-2-7-20-11-14/h1-5,7,9,11,16H,6,8,10,12H2,(H,21,24)
• InChIKey: ZEENJKKGGXFORT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.924025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6856369
• LogD (pH = 7.4): 1.6906519
• Log P: 1.6907164
• 摩尔折射率: 92.1494 cm^3
• 极化性: 35.271263 Å^3
• 极化表面积: 62.3 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: 3.35
• LOG S: -3.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5