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

• ChemBase编号: 534360
• 分子式: C15H13FN4O2
• 平均质量: 300.2877232
• 单一同位素质量: 300.1022539
• SMILES: n1c(C(=O)N(Cc2nnc(o2)C)C)ccc2c1c(F)ccc2
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C15H13FN4O2/c1-9-18-19-13(22-9)8-20(2)15(21)12-7-6-10-4-3-5-11(16)14(10)17-12/h3-7H,8H2,1-2H3
• InChIKey: IYIWWLCENOSJSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-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): 0.85958916
• LogD (pH = 7.4): 0.85958916
• Log P: 0.85958916
• 摩尔折射率: 78.0014 cm^3
• 极化性: 29.635033 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -1.83
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3