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

• ChemBase编号: 522060
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)OC)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: COc1ncccc1C(=O)NC1CC(=O)N(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-26-20-17(7-4-8-21-20)19(25)22-15-11-18(24)23(12-15)16-9-13-5-2-3-6-14(13)10-16/h2-8,15-16H,9-12H2,1H3,(H,22,25)
• InChIKey: YXOOUPOWBGMBQO-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-methoxypyridine-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-2-methoxypyridine-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 13.194843
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6230481
• LogD (pH = 7.4): 1.6231122
• Log P: 1.6231136
• 摩尔折射率: 97.1011 cm^3
• 极化性: 37.03214 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.46
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 3