N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 453099
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c1(nc(no1)CNC(=O)CC1c2c(CC1)cccc2)c1c(F)cccc1F
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C20H17F2N3O2/c21-15-6-3-7-16(22)19(15)20-24-17(25-27-20)11-23-18(26)10-13-9-8-12-4-1-2-5-14(12)13/h1-7,13H,8-11H2,(H,23,26)
• InChIKey: CSRSDJVOGPWDRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.968332
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.182434
• LogD (pH = 7.4): 4.1824236
• Log P: 4.182434
• 摩尔折射率: 106.7469 cm^3
• 极化性: 36.15307 Å^3
• 极化表面积: 68.02 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: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 5