N5-tert-butyl-1-cyclohexyl-N3-[(3-methoxyphenyl)methyl]-N3-methyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 401735
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N(Cc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)27-24(31)21-16-29(19-11-7-6-8-12-19)17-22(23(21)30)25(32)28(4)15-18-10-9-13-20(14-18)33-5/h9-10,13-14,16-17,19H,6-8,11-12,15H2,1-5H3,(H,27,31)
• InChIKey: JJDOMSBQYMIPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.132626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3084602
• LogD (pH = 7.4): 3.3084607
• Log P: 3.3084607
• 摩尔折射率: 129.2898 cm^3
• 极化性: 49.521484 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -6.2
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6