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

• ChemBase编号: 496068
• 分子式: C22H35N3O4
• 平均质量: 405.531
• 单一同位素质量: 405.26275662
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCOC(C)C)C(=O)NC(C)(C)C
• Canonical SMILES: CC(OCCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)C
• InChI: InChI=1S/C22H35N3O4/c1-15(2)29-12-11-23-20(27)17-13-25(16-9-7-6-8-10-16)14-18(19(17)26)21(28)24-22(3,4)5/h13-16H,6-12H2,1-5H3,(H,23,27)(H,24,28)
• InChIKey: RTKAGFWAYWUEEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.942717
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.24439
• LogD (pH = 7.4): 2.2443902
• Log P: 2.2443902
• 摩尔折射率: 113.5282 cm^3
• 极化性: 43.643856 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: 1.49
• LOG S: -6.15
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7