N-methyl-2-oxo-6-phenyl-N-[1-(1,3-thiazol-2-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 605195
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(C(=O)N(C(c2nccs2)C)C)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)C(c1nccs1)C
• InChI: InChI=1S/C18H17N3O2S/c1-12(17-19-10-11-24-17)21(2)18(23)14-8-9-15(20-16(14)22)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,20,22)
• InChIKey: DVCWHEAMYZXMGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5674388
• LogD (pH = 7.4): 1.5668625
• Log P: 1.5676156
• 摩尔折射率: 95.0602 cm^3
• 极化性: 35.553997 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -4.05
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4