N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 423833
• 分子式: C25H25ClN2O5
• 平均质量: 468.9294
• 单一同位素质量: 468.14519959
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COCc1c(C(=O)NCc2ccc3c(c2)OCO3)c(=O)cc(n1CCc1ccccc1Cl)C
• InChI: InChI=1S/C25H25ClN2O5/c1-16-11-21(29)24(25(30)27-13-17-7-8-22-23(12-17)33-15-32-22)20(14-31-2)28(16)10-9-18-5-3-4-6-19(18)26/h3-8,11-12H,9-10,13-15H2,1-2H3,(H,27,30)
• InChIKey: ADCGUHHSFXIDCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.217311
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.6260235
• LogD (pH = 7.4): 3.6260235
• Log P: 3.6260238
• 摩尔折射率: 128.1893 cm^3
• 极化性: 48.198048 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.78
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7