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

• ChemBase编号: 369043
• 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)c2ncccc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1ccccn1
• InChI: InChI=1S/C18H18ClN3O2/c19-14-5-3-4-13(10-14)7-9-22-12-15(11-17(22)23)21-18(24)16-6-1-2-8-20-16/h1-6,8,10,15H,7,9,11-12H2,(H,21,24)
• InChIKey: KJOXLNYFGYSOJT-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-2-carboxamide
• IUPAC传统名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide
• 别名: N-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0765498
• LogD (pH = 7.4): 2.0765665
• Log P: 2.0765667
• 摩尔折射率: 91.7774 cm^3
• 极化性: 35.27609 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: 3.7
• LOG S: -4.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5