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

• ChemBase编号: 748779
• 分子式: C12H11F2N3O2
• 平均质量: 267.2314464
• 单一同位素质量: 267.08193305
• SMILES: c1(C(=O)N(Cc2nnc(o2)C)C)c(c(F)ccc1)F
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1cccc(c1F)F)C
• InChI: InChI=1S/C12H11F2N3O2/c1-7-15-16-10(19-7)6-17(2)12(18)8-4-3-5-9(13)11(8)14/h3-5H,6H2,1-2H3
• InChIKey: DKLSWWUSDMCYNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4587861
• LogD (pH = 7.4): 0.45878613
• Log P: 0.45878613
• 摩尔折射率: 64.6685 cm^3
• 极化性: 22.908342 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.08
• LOG S: -2.39
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3