3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 423346
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1(nc(cc1C)C)CCN(C(=O)CCc1oc(nn1)c1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(CCn1nc(cc1C)C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O4/c1-13-10-14(2)25(23-13)9-8-24(3)19(26)7-6-18-21-22-20(29-18)15-4-5-16-17(11-15)28-12-27-16/h4-5,10-11H,6-9,12H2,1-3H3
• InChIKey: GSRBCSBZAQHTDJ-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-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.74855983
• LogD (pH = 7.4): 0.751501
• Log P: 0.7515387
• 摩尔折射率: 127.5353 cm^3
• 极化性: 40.41418 Å^3
• 极化表面积: 95.51 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: 8
• 质子供体: 0
• Log P: 0.38
• LOG S: -3.86
• 极化表面积: 95.51 Å^2
• 可自由旋转的化学键: 7