N3-benzyl-N3-butyl-1-(cyclohexylmethyl)-N5,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 830740
• 分子式: C27H37N3O3
• 平均质量: 451.60098
• 单一同位素质量: 451.28349206
• SMILES: c1(c(=O)c(C(=O)N(C)C)cn(c1)CC1CCCCC1)C(=O)N(Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O3/c1-4-5-16-30(18-22-14-10-7-11-15-22)27(33)24-20-29(17-21-12-8-6-9-13-21)19-23(25(24)31)26(32)28(2)3/h7,10-11,14-15,19-21H,4-6,8-9,12-13,16-18H2,1-3H3
• InChIKey: DMQQQXJLROZYRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-benzyl-N3-butyl-1-(cyclohexylmethyl)-N5,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-benzyl-N3-butyl-1-(cyclohexylmethyl)-N5,N5-dimethyl-4-oxopyridine-3,5-dicarboxamide
• 别名: N-benzyl-N-butyl-1-(cyclohexylmethyl)-N',N'-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.27476
• LogD (pH = 7.4): 4.2747602
• Log P: 4.2747602
• 摩尔折射率: 132.5221 cm^3
• 极化性: 50.68396 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -5.61
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 7