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

• ChemBase编号: 331732
• 分子式: C20H17F2N3O4
• 平均质量: 401.3634864
• 单一同位素质量: 401.11871248
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NCc1ccc(cc1F)F)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17F2N3O4/c21-14-3-2-13(15(22)9-14)10-23-18(26)5-6-19-24-25-20(29-19)8-12-1-4-16-17(7-12)28-11-27-16/h1-4,7,9H,5-6,8,10-11H2,(H,23,26)
• InChIKey: OUQCRQPNHSEOHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.407646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9098614
• LogD (pH = 7.4): 1.9098611
• Log P: 1.9098614
• 摩尔折射率: 99.0114 cm^3
• 极化性: 36.941875 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.81
• LOG S: -4.59
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7