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

• ChemBase编号: 649188
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)[nH]c2c1cccc2)Cc1snnc1C
• InChI: InChI=1S/C15H14N4O2S/c1-9-13(22-18-17-9)8-19(2)15(21)11-7-14(20)16-12-6-4-3-5-10(11)12/h3-7H,8H2,1-2H3,(H,16,20)
• InChIKey: ZUDBXDSCSWUMPJ-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-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.376855
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3056582
• LogD (pH = 7.4): 1.3056589
• Log P: 1.3056594
• 摩尔折射率: 86.1802 cm^3
• 极化性: 31.208609 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.34
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3