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

• ChemBase编号: 417945
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: N1(C(=O)CC(NC(=O)c2ncccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccccn1
• InChI: InChI=1S/C19H21N3O3/c1-25-16-7-5-14(6-8-16)9-11-22-13-15(12-18(22)23)21-19(24)17-4-2-3-10-20-17/h2-8,10,15H,9,11-13H2,1H3,(H,21,24)
• InChIKey: QDUOUBZFYFVRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-2-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3148338
• LogD (pH = 7.4): 1.3148506
• Log P: 1.3148508
• 摩尔折射率: 93.4358 cm^3
• 极化性: 35.91801 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.58
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5