3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 518094
• 分子式: C20H17F3N4O4
• 平均质量: 434.3685896
• 单一同位素质量: 434.1201897
• SMILES: C(C(F)(F)F)(NC(=O)CCc1nnc(o1)Cc1cc2c(OCO2)cc1)c1ncccc1
• Canonical SMILES: O=C(NC(C(F)(F)F)c1ccccn1)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17F3N4O4/c21-20(22,23)19(13-3-1-2-8-24-13)25-16(28)6-7-17-26-27-18(31-17)10-12-4-5-14-15(9-12)30-11-29-14/h1-5,8-9,19H,6-7,10-11H2,(H,25,28)
• InChIKey: VVNKYEKYYXQUDN-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-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.5533
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6467929
• LogD (pH = 7.4): 1.6291685
• Log P: 1.6553096
• 摩尔折射率: 101.0949 cm^3
• 极化性: 37.840538 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.89
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7