2-chloro-N-ethyl-4,5-difluoro-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

• ChemBase编号: 436100
• 分子式: C15H16ClF2N3O2
• 平均质量: 343.7562464
• 单一同位素质量: 343.08991089
• SMILES: c1(C(=O)N(Cc2nc(on2)CCC)CC)c(cc(c(c1)F)F)Cl
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)c1cc(F)c(cc1Cl)F)CC
• InChI: InChI=1S/C15H16ClF2N3O2/c1-3-5-14-19-13(20-23-14)8-21(4-2)15(22)9-6-11(17)12(18)7-10(9)16/h6-7H,3-5,8H2,1-2H3
• InChIKey: VAEQTZMNAZDQKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-ethyl-4,5-difluoro-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-N-ethyl-4,5-difluoro-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 2-chloro-N-ethyl-4,5-difluoro-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7238324
• LogD (pH = 7.4): 3.7238324
• Log P: 3.7238324
• 摩尔折射率: 83.324 cm^3
• 极化性: 30.319174 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6