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

• ChemBase编号: 748062
• 分子式: C15H13FN4OS
• 平均质量: 316.3533232
• 单一同位素质量: 316.07941028
• SMILES: c1(c(nns1)C)CN(C(=O)c1nc2c(F)cccc2cc1)C
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)Cc1snnc1C
• InChI: InChI=1S/C15H13FN4OS/c1-9-13(22-19-18-9)8-20(2)15(21)12-7-6-10-4-3-5-11(16)14(10)17-12/h3-7H,8H2,1-2H3
• InChIKey: IILUHEFAUYRTHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5344646
• LogD (pH = 7.4): 2.5344656
• Log P: 2.5344656
• 摩尔折射率: 81.9817 cm^3
• 极化性: 31.440716 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.9
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 3