N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 412227
• 分子式: C18H18FN3O3
• 平均质量: 343.3522232
• 单一同位素质量: 343.13321967
• SMILES: C(=O)(c1c(nccc1)O)NC1CC(=O)N(C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccnc1O
• InChI: InChI=1S/C18H18FN3O3/c19-13-5-3-12(4-6-13)7-9-22-11-14(10-16(22)23)21-18(25)15-2-1-8-20-17(15)24/h1-6,8,14H,7,9-11H2,(H,20,24)(H,21,25)
• InChIKey: QZTYSUBBAABKQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-hydroxypyridine-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)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): 2.1702342
• LogD (pH = 7.4): 2.1692672
• Log P: 2.170266
• 摩尔折射率: 89.8554 cm^3
• 极化性: 33.72909 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: 1.18
• LOG S: -2.71
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5