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

• ChemBase编号: 515091
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(C(=O)N(Cc2noc(c2)c2ccccc2)C)cn(c(=O)cc1)C
• Canonical SMILES: CN(C(=O)c1ccc(=O)n(c1)C)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C18H17N3O3/c1-20-11-14(8-9-17(20)22)18(23)21(2)12-15-10-16(24-19-15)13-6-4-3-5-7-13/h3-11H,12H2,1-2H3
• InChIKey: LCVAIQIWFLOVOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.053717
• LogD (pH = 7.4): 1.0537182
• Log P: 1.0537182
• 摩尔折射率: 91.1029 cm^3
• 极化性: 35.039936 Å^3
• 极化表面积: 66.65 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: 0
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4