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

• ChemBase编号: 616592
• 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)c2cnccc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1cccnc1
• InChI: InChI=1S/C19H21N3O3/c1-25-17-6-4-14(5-7-17)8-10-22-13-16(11-18(22)23)21-19(24)15-3-2-9-20-12-15/h2-7,9,12,16H,8,10-11,13H2,1H3,(H,21,24)
• InChIKey: MTKPKMVBJSHVLH-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-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.924025
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92392087
• LogD (pH = 7.4): 0.92893595
• Log P: 0.9290005
• 摩尔折射率: 93.8078 cm^3
• 极化性: 35.91314 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: 2.55
• LOG S: -2.9
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5