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

• ChemBase编号: 314402
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CC1OCCC1)CC
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)CC1CCCO1
• InChI: InChI=1S/C20H25N3O5/c1-2-23(12-15-4-3-9-25-15)20(24)8-7-18-21-22-19(28-18)11-14-5-6-16-17(10-14)27-13-26-16/h5-6,10,15H,2-4,7-9,11-13H2,1H3
• InChIKey: GWLULXVESFLKKN-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-ethyl-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-ethyl-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8990574
• LogD (pH = 7.4): 0.8990575
• Log P: 0.8990575
• 摩尔折射率: 101.866 cm^3
• 极化性: 38.91871 Å^3
• 极化表面积: 86.92 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: 0
• Log P: 0.26
• LOG S: -2.69
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7