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

• ChemBase编号: 648551
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CCN(C(=O)c1cc(C)nc2c1ccc(c2)F)Cc1noc(n1)C
• InChI: InChI=1S/C17H17FN4O2/c1-4-22(9-16-20-11(3)24-21-16)17(23)14-7-10(2)19-15-8-12(18)5-6-13(14)15/h5-8H,4,9H2,1-3H3
• InChIKey: PWDNWFZTTIGTEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2972953
• LogD (pH = 7.4): 2.2983942
• Log P: 2.298408
• 摩尔折射率: 87.5877 cm^3
• 极化性: 33.216022 Å^3
• 极化表面积: 72.12 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.21
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4