1-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 601095
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C
• InChI: InChI=1S/C27H33N5O4/c1-18(2)28-25(34)21-15-32(14-19-10-6-4-7-11-19)16-22(24(21)33)27(35)31(3)17-23-29-30-26(36-23)20-12-8-5-9-13-20/h5,8-9,12-13,15-16,18-19H,4,6-7,10-11,14,17H2,1-3H3,(H,28,34)
• InChIKey: BMGYFBITOFJSID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N3-methyl-4-oxo-N3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N5-isopropyl-N3-methyl-4-oxo-N3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-(cyclohexylmethyl)-N'-isopropyl-N-methyl-4-oxo-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.969441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5799441
• LogD (pH = 7.4): 2.5799446
• Log P: 2.5799446
• 摩尔折射率: 148.2734 cm^3
• 极化性: 52.40419 Å^3
• 极化表面积: 108.64 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -6.57
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 7