N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylazepane-2-carboxamide

• ChemBase编号: 334421
• 分子式: C17H21FN4O2
• 平均质量: 332.3726432
• 单一同位素质量: 332.16485415
• SMILES: c1(nc(on1)CNC(=O)C1N(C)CCCCC1)c1c(F)cccc1
• Canonical SMILES: CN1CCCCCC1C(=O)NCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C17H21FN4O2/c1-22-10-6-2-3-9-14(22)17(23)19-11-15-20-16(21-24-15)12-7-4-5-8-13(12)18/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,23)
• InChIKey: CHUMPHRRDBOZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.036196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6239942
• LogD (pH = 7.4): 2.3159647
• Log P: 2.7524307
• 摩尔折射率: 99.4631 cm^3
• 极化性: 33.989426 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 2.19
• LOG S: -3.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4