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

• ChemBase编号: 770945
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-11-8-15(17(23)20-12(11)2)16(22)19-9-14-10-24-18(21-14)13-6-4-3-5-7-13/h3-8,10H,9H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: BBGRKFQDDHCYJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.001129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2388768
• LogD (pH = 7.4): 1.2387826
• Log P: 1.2388791
• 摩尔折射率: 100.841 cm^3
• 极化性: 34.363525 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.81
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4