2-(2-chloro-6-fluorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 576520
• 分子式: C15H15ClFN3O2
• 平均质量: 323.7499032
• 单一同位素质量: 323.08368264
• SMILES: n1c(onc1CN(C(=O)Cc1c(F)cccc1Cl)C)C1CC1
• Canonical SMILES: CN(C(=O)Cc1c(F)cccc1Cl)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H15ClFN3O2/c1-20(8-13-18-15(22-19-13)9-5-6-9)14(21)7-10-11(16)3-2-4-12(10)17/h2-4,9H,5-8H2,1H3
• InChIKey: YZXCVMDAULETLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-6-fluorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2-chloro-6-fluorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2-chloro-6-fluorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9495533
• LogD (pH = 7.4): 2.9495533
• Log P: 2.9495533
• 摩尔折射率: 80.5817 cm^3
• 极化性: 30.00644 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.35
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5