7-fluoro-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide

• ChemBase编号: 350077
• 分子式: C16H15FN4OS2
• 平均质量: 362.4449032
• 单一同位素质量: 362.06713134
• SMILES: s1c(nnc1C)SCCNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCSc1nnc(s1)C)C
• InChI: InChI=1S/C16H15FN4OS2/c1-9-7-13(12-4-3-11(17)8-14(12)19-9)15(22)18-5-6-23-16-21-20-10(2)24-16/h3-4,7-8H,5-6H2,1-2H3,(H,18,22)
• InChIKey: SCPFNRODTQBJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.037487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2306345
• LogD (pH = 7.4): 2.2318864
• Log P: 2.2319024
• 摩尔折射率: 95.0586 cm^3
• 极化性: 36.262775 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.01
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5