2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 710426
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CCc1c(C(=O)NCCc2ccc(cc2)S(=O)(=O)N)c(=O)cc(n1Cc1ccccc1OC)C
• InChI: InChI=1S/C25H29N3O5S/c1-4-21-24(25(30)27-14-13-18-9-11-20(12-10-18)34(26,31)32)22(29)15-17(2)28(21)16-19-7-5-6-8-23(19)33-3/h5-12,15H,4,13-14,16H2,1-3H3,(H,27,30)(H2,26,31,32)
• InChIKey: JDGNZCCVMHMTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyridine-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.223801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7734034
• LogD (pH = 7.4): 2.772834
• Log P: 2.7734108
• 摩尔折射率: 134.4678 cm^3
• 极化性: 51.026413 Å^3
• 极化表面积: 118.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -4.9
• 极化表面积: 120.49 Å^2
• 可自由旋转的化学键: 7