N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-2,4-difluorobenzamide

• ChemBase编号: 571317
• 分子式: C15H15F2N3O2
• 平均质量: 307.2953064
• 单一同位素质量: 307.11323318
• SMILES: n1c(onc1CN(C(=O)c1c(cc(cc1)F)F)CC)C1CC1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1F)F)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C15H15F2N3O2/c1-2-20(8-13-18-14(22-19-13)9-3-4-9)15(21)11-6-5-10(16)7-12(11)17/h5-7,9H,2-4,8H2,1H3
• InChIKey: DDKYMLZCFPYAGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.805632
• LogD (pH = 7.4): 2.805632
• Log P: 2.805632
• 摩尔折射率: 76.6905 cm^3
• 极化性: 27.641394 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: 1.78
• LOG S: -3.48
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4