N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 770356
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1c[nH]c(=O)cc1)N(Cc1c(ccc(c1)OC)OC)C1CCCC1
• Canonical SMILES: COc1ccc(cc1CN(C(=O)c1ccc(=O)[nH]c1)C1CCCC1)OC
• InChI: InChI=1S/C20H24N2O4/c1-25-17-8-9-18(26-2)15(11-17)13-22(16-5-3-4-6-16)20(24)14-7-10-19(23)21-12-14/h7-12,16H,3-6,13H2,1-2H3,(H,21,23)
• InChIKey: ZQJGZJVPUDWGCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(2,5-dimethoxyphenyl)methyl]-6-oxo-1H-pyridine-3-carboxamide
• 别名: N-cyclopentyl-N-(2,5-dimethoxybenzyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.587
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8561529
• LogD (pH = 7.4): 1.8559077
• Log P: 1.8561578
• 摩尔折射率: 99.6123 cm^3
• 极化性: 37.94472 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: 2.05
• LOG S: -3.55
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 6