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

• ChemBase编号: 823072
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1snnc1C
• InChI: InChI=1S/C17H16N4O2S/c1-11-15(24-20-19-11)10-21(2)17(23)13-8-9-14(18-16(13)22)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,22)
• InChIKey: MGGAEZOQTPBWQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1194289
• LogD (pH = 7.4): 1.1186885
• Log P: 1.1194394
• 摩尔折射率: 94.7045 cm^3
• 极化性: 34.64398 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.34
• LOG S: -2.83
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4