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

• ChemBase编号: 514517
• 分子式: C27H33N5O4
• 平均质量: 491.58202
• 单一同位素质量: 491.25325456
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCC(C)C)C(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: CC(CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1nnc(o1)c1ccccc1)C)C1CCCCC1)C
• InChI: InChI=1S/C27H33N5O4/c1-18(2)14-28-25(34)21-15-32(20-12-8-5-9-13-20)16-22(24(21)33)27(35)31(3)17-23-29-30-26(36-23)19-10-6-4-7-11-19/h4,6-7,10-11,15-16,18,20H,5,8-9,12-14,17H2,1-3H3,(H,28,34)
• InChIKey: YTRDYNFVHPDMKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclohexyl-N3-methyl-N5-(2-methylpropyl)-4-oxo-N3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclohexyl-N'-isobutyl-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: 15.058179
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7358515
• LogD (pH = 7.4): 2.735852
• Log P: 2.735852
• 摩尔折射率: 148.1194 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: -6.95
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 7