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

• ChemBase编号: 653427
• 分子式: C18H18ClN3O3
• 平均质量: 359.80682
• 单一同位素质量: 359.10366913
• SMILES: C(=O)(c1c(nccc1)O)NC1CC(=O)N(C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H18ClN3O3/c19-13-4-1-3-12(9-13)6-8-22-11-14(10-16(22)23)21-18(25)15-5-2-7-20-17(15)24/h1-5,7,9,14H,6,8,10-11H2,(H,20,24)(H,21,25)
• InChIKey: BYQRPRSNTACSMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.031843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.631577
• LogD (pH = 7.4): 2.63061
• Log P: 2.6316087
• 摩尔折射率: 94.4438 cm^3
• 极化性: 35.913784 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5