3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[(2,3-difluoro-4-methylphenyl)methyl]propanamide

• ChemBase编号: 327444
• 分子式: C20H17F2N3O4
• 平均质量: 401.3634864
• 单一同位素质量: 401.11871248
• SMILES: n1c(oc(n1)CCC(=O)NCc1c(c(c(cc1)C)F)F)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(NCc1ccc(c(c1F)F)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17F2N3O4/c1-11-2-3-13(19(22)18(11)21)9-23-16(26)6-7-17-24-25-20(29-17)12-4-5-14-15(8-12)28-10-27-14/h2-5,8H,6-7,9-10H2,1H3,(H,23,26)
• InChIKey: GVZQCTAHBAHLQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.629455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4906485
• LogD (pH = 7.4): 2.4906483
• Log P: 2.4906485
• 摩尔折射率: 109.9916 cm^3
• 极化性: 37.585873 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.91
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6