1-(cyclohexylmethyl)-N3-ethyl-N5-[(4-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 595447
• 分子式: C24H31N3O4
• 平均质量: 425.52064
• 单一同位素质量: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)CC1CCCCC1)C(=O)NCC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O4/c1-3-25-23(29)20-15-27(14-18-7-5-4-6-8-18)16-21(22(20)28)24(30)26-13-17-9-11-19(31-2)12-10-17/h9-12,15-16,18H,3-8,13-14H2,1-2H3,(H,25,29)(H,26,30)
• InChIKey: SPZNVPUTGJJYOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.892612
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7026455
• LogD (pH = 7.4): 2.7026458
• Log P: 2.7026458
• 摩尔折射率: 120.0669 cm^3
• 极化性: 45.842804 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -6.33
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6