N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 685037
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-3-6-16(12-21-14)20(25)22-17-11-19(24)23(13-17)10-9-15-4-7-18(26-2)8-5-15/h3-8,12,17H,9-11,13H2,1-2H3,(H,22,25)
• InChIKey: UEVFRIJUMIPMBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.227723
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0310056
• LogD (pH = 7.4): 1.0599873
• Log P: 1.0603707
• 摩尔折射率: 98.3993 cm^3
• 极化性: 37.675888 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: 3.05
• LOG S: -3.67
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5