N3-tert-butyl-1-cyclohexyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 579318
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCc1c(cc(cc1)OC)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H35N3O5/c1-26(2,3)28-25(32)21-16-29(18-9-7-6-8-10-18)15-20(23(21)30)24(31)27-14-17-11-12-19(33-4)13-22(17)34-5/h11-13,15-16,18H,6-10,14H2,1-5H3,(H,27,31)(H,28,32)
• InChIKey: KZACZGFLCPGPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-N5-[(2,4-dimethoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-N'-(2,4-dimethoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.655687
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.927113
• LogD (pH = 7.4): 2.9271133
• Log P: 2.9271135
• 摩尔折射率: 130.8563 cm^3
• 极化性: 50.210537 Å^3
• 极化表面积: 96.97 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: 2
• Log P: 2.57
• LOG S: -6.91
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 6