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

• ChemBase编号: 648086
• 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)NCCc1ccc(cc1)OC)C(=O)NC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C26H35N3O4/c1-26(2,3)28-25(32)22-17-29(19-8-6-5-7-9-19)16-21(23(22)30)24(31)27-15-14-18-10-12-20(33-4)13-11-18/h10-13,16-17,19H,5-9,14-15H2,1-4H3,(H,27,31)(H,28,32)
• InChIKey: VSPNXHYKWORGRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.956703
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3734455
• LogD (pH = 7.4): 3.373446
• Log P: 3.373446
• 摩尔折射率: 129.1481 cm^3
• 极化性: 49.5235 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: 2.61
• LOG S: -7.48
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7