N-methyl-2-oxo-6-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 507883
• 分子式: C22H18N4O3
• 平均质量: 386.40332
• 单一同位素质量: 386.13789046
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: O=c1[nH]c(ccc1C(=O)N(Cc1onc(n1)c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C22H18N4O3/c1-26(14-19-24-20(25-29-19)16-10-6-3-7-11-16)22(28)17-12-13-18(23-21(17)27)15-8-4-2-5-9-15/h2-13H,14H2,1H3,(H,23,27)
• InChIKey: FVYPZTIMITXOAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-oxo-6-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-oxo-6-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: N-methyl-2-oxo-6-phenyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.109103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4746177
• LogD (pH = 7.4): 2.4738529
• Log P: 2.4746275
• 摩尔折射率: 121.3851 cm^3
• 极化性: 41.314835 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.35
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 5