2,6-difluoro-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 513272
• 分子式: C15H17F2N3O2
• 平均质量: 309.3111864
• 单一同位素质量: 309.12888324
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N(Cc1nc(on1)C)C(C)C
• Canonical SMILES: Cc1onc(n1)CN(C(=O)c1c(F)ccc(c1F)C)C(C)C
• InChI: InChI=1S/C15H17F2N3O2/c1-8(2)20(7-12-18-10(4)22-19-12)15(21)13-11(16)6-5-9(3)14(13)17/h5-6,8H,7H2,1-4H3
• InChIKey: UUJIJHRQUJAQCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: 2,6-difluoro-N-isopropyl-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
• 别名: 2,6-difluoro-N-isopropyl-3-methyl-N-[(5-methyl-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): 3.0007365
• LogD (pH = 7.4): 3.0007365
• Log P: 3.0007365
• 摩尔折射率: 78.7513 cm^3
• 极化性: 28.274172 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.66
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3