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

• ChemBase编号: 534498
• 分子式: C16H15FN4OS
• 平均质量: 330.3799032
• 单一同位素质量: 330.09506034
• SMILES: n1nc(sc1CCNC(=O)c1c2c(nc(c1)C)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C16H15FN4OS/c1-9-7-13(12-4-3-11(17)8-14(12)19-9)16(22)18-6-5-15-21-20-10(2)23-15/h3-4,7-8H,5-6H2,1-2H3,(H,18,22)
• InChIKey: RMVFOHZGINJCCS-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)ethyl]quinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]quinoline-4-carboxamide
• 别名: 7-fluoro-2-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.043246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4107815
• LogD (pH = 7.4): 1.4120361
• Log P: 1.412052
• 摩尔折射率: 87.1732 cm^3
• 极化性: 33.178673 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 1.72
• LOG S: -3.08
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4