N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 611581
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCC1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C20H24N2O3/c1-22-13-5-6-17(19(22)24)18(23)21-14-20(11-3-4-12-20)15-7-9-16(25-2)10-8-15/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)
• InChIKey: YBLOWEZTQZGJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-2-oxopyridine-3-carboxamide
• 别名: N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.250584
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2683623
• LogD (pH = 7.4): 2.2683628
• Log P: 2.2683628
• 摩尔折射率: 97.8355 cm^3
• 极化性: 37.260193 Å^3
• 极化表面积: 58.64 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: 2.08
• LOG S: -3.46
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 5