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

• ChemBase编号: 518629
• 分子式: C15H14N4O2S
• 平均质量: 314.36226
• 单一同位素质量: 314.08374671
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-2-13-18-19-14(22-13)8-16-15(21)10-7-12(20)17-11-6-4-3-5-9(10)11/h3-7H,2,8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: KQQVVMGJMLDDFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.917514
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9012472
• LogD (pH = 7.4): 0.901248
• Log P: 0.90124923
• 摩尔折射率: 86.3357 cm^3
• 极化性: 31.198015 Å^3
• 极化表面积: 83.98 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: 0.62
• LOG S: -2.02
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4