N3-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 332481
• 分子式: C25H35N3O5
• 平均质量: 457.5625
• 单一同位素质量: 457.25767124
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C25H35N3O5/c1-17(2)10-11-26-23(31)19-13-28(12-18-8-6-7-9-21(18)33-5)14-20(22(19)30)24(32)27-15-25(3,4)16-29/h6-9,13-14,17,29H,10-12,15-16H2,1-5H3,(H,26,31)(H,27,32)
• InChIKey: SWLGCOAQNVHYSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(3-hydroxy-2,2-dimethylpropyl)-1-[(2-methoxyphenyl)methyl]-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(2-methoxybenzyl)-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.664198
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1840048
• LogD (pH = 7.4): 2.1840055
• Log P: 2.1840055
• 摩尔折射率: 127.9125 cm^3
• 极化性: 49.04043 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.36
• LOG S: -6.34
• 极化表面积: 109.66 Å^2
• 可自由旋转的化学键: 9