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

• ChemBase编号: 494632
• 分子式: C27H27N5O4
• 平均质量: 485.53438
• 单一同位素质量: 485.20630437
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCc1ccccc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: CC(n1cc(C(=O)N(Cc2onc(n2)c2ccccc2)C)c(=O)c(c1)C(=O)NCc1ccccc1)C
• InChI: InChI=1S/C27H27N5O4/c1-18(2)32-15-21(26(34)28-14-19-10-6-4-7-11-19)24(33)22(16-32)27(35)31(3)17-23-29-25(30-36-23)20-12-8-5-9-13-20/h4-13,15-16,18H,14,17H2,1-3H3,(H,28,34)
• InChIKey: QIYAYKWAFQCGMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.768658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5330915
• LogD (pH = 7.4): 3.5330918
• Log P: 3.5330918
• 摩尔折射率: 147.141 cm^3
• 极化性: 51.666702 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: 1.44
• LOG S: -6.24
• 极化表面积: 110.33 Å^2
• 可自由旋转的化学键: 7