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

• ChemBase编号: 469115
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H25N3O4/c1-3-16-4-6-17(7-5-16)14-26(2)23(27)11-10-21-24-25-22(30-21)13-18-8-9-19-20(12-18)29-15-28-19/h4-9,12H,3,10-11,13-15H2,1-2H3
• InChIKey: UTXFTPYNGMDWSD-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-[(4-ethylphenyl)methyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(4-ethylbenzyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8061237
• LogD (pH = 7.4): 2.8061237
• Log P: 2.8061237
• 摩尔折射率: 113.1175 cm^3
• 极化性: 42.879856 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.56
• LOG S: -4.54
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 7