N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 838926
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)O)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1cccnc1O
• InChI: InChI=1S/C19H19N3O3/c23-17-10-14(21-19(25)16-6-3-7-20-18(16)24)11-22(17)15-8-12-4-1-2-5-13(12)9-15/h1-7,14-15H,8-11H2,(H,20,24)(H,21,25)
• InChIKey: ZUUJRNZHMQXTFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-hydroxypyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-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): 2.1271877
• LogD (pH = 7.4): 2.126221
• Log P: 2.1272194
• 摩尔折射率: 92.6188 cm^3
• 极化性: 35.124363 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.73
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 3