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

• ChemBase编号: 500927
• 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)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N4O2S/c1-9-18-19-14(22-9)6-7-16-15(21)11-8-13(20)17-12-5-3-2-4-10(11)12/h2-5,8H,6-7H2,1H3,(H,16,21)(H,17,20)
• InChIKey: WQKFFVRPKGODSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43772283
• LogD (pH = 7.4): 0.4377256
• Log P: 0.4377261
• 摩尔折射率: 86.4082 cm^3
• 极化性: 31.197515 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: 0.2
• LOG S: -2.97
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4