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

• ChemBase编号: 633922
• 分子式: C21H17FN4O2
• 平均质量: 376.3836832
• 单一同位素质量: 376.13355402
• SMILES: n1c(noc1CNC(=O)c1c2c(nc(c1)C)cc(cc2)F)Cc1ccccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1onc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C21H17FN4O2/c1-13-9-17(16-8-7-15(22)11-18(16)24-13)21(27)23-12-20-25-19(26-28-20)10-14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,23,27)
• InChIKey: AXXUXFMWPONIJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.545282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5179303
• LogD (pH = 7.4): 3.519139
• Log P: 3.5191545
• 摩尔折射率: 102.6643 cm^3
• 极化性: 39.097134 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.56
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5