2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 361542
• 分子式: C16H18FN7O2
• 平均质量: 359.3582232
• 单一同位素质量: 359.15060107
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H18FN7O2/c1-10(2)16-18-13(21-26-16)8-23(3)14(25)9-24-20-15(19-22-24)11-4-6-12(17)7-5-11/h4-7,10H,8-9H2,1-3H3
• InChIKey: QCVVPXBJPKUPHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9538558
• LogD (pH = 7.4): 2.9538558
• Log P: 2.9538558
• 摩尔折射率: 114.9343 cm^3
• 极化性: 34.176254 Å^3
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.25
• 极化表面积: 102.83 Å^2
• 可自由旋转的化学键: 6