N-cyclopentyl-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 367301
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)C2CCCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N(C1CCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C20H24N2O4/c1-25-18-10-6-3-7-14(18)13-22(15-8-4-5-9-15)20(24)16-11-17(23)19(26-2)12-21-16/h3,6-7,10-12,15H,4-5,8-9,13H2,1-2H3,(H,21,23)
• InChIKey: JNYVEOMCXOWPRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-cyclopentyl-5-methoxy-N-[(2-methoxyphenyl)methyl]-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-cyclopentyl-5-methoxy-N-(2-methoxybenzyl)-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.233815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3292172
• LogD (pH = 7.4): 2.3232768
• Log P: 2.3292944
• 摩尔折射率: 100.7449 cm^3
• 极化性: 37.96195 Å^3
• 极化表面积: 67.87 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: 1.16
• LOG S: -2.79
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6