N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethylpyridine-4-carboxamide

• ChemBase编号: 380611
• 分子式: C19H20ClN3O2
• 平均质量: 357.834
• 单一同位素质量: 357.12440458
• SMILES: N1(C(=O)CC(NC(=O)c2cc(ncc2)CC)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCc1nccc(c1)C(=O)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H20ClN3O2/c1-2-15-9-13(7-8-21-15)19(25)22-16-10-18(24)23(12-16)11-14-5-3-4-6-17(14)20/h3-9,16H,2,10-12H2,1H3,(H,22,25)
• InChIKey: HMLGDQACNPTMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethylpyridine-4-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-ethylpyridine-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-2-ethylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.357139
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2230556
• LogD (pH = 7.4): 2.233822
• Log P: 2.2339613
• 摩尔折射率: 96.6128 cm^3
• 极化性: 37.033623 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: 2.11
• LOG S: -3.61
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5