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

• ChemBase编号: 354438
• 分子式: C16H16N4O2S2
• 平均质量: 360.45384
• 单一同位素质量: 360.07146777
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H16N4O2S2/c1-10-19-20-16(24-10)23-8-4-7-17-15(22)12-9-14(21)18-13-6-3-2-5-11(12)13/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,22)(H,18,21)
• InChIKey: GWQBQOYDNPICJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.349996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4734408
• LogD (pH = 7.4): 1.4734432
• Log P: 1.4734436
• 摩尔折射率: 99.005 cm^3
• 极化性: 36.113396 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.34
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6