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

• ChemBase编号: 829794
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(C(C1CC1)C1CC1)C
• Canonical SMILES: O=C(N(C(C1CC1)C1CC1)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H25N3O4/c1-24(21(14-3-4-14)15-5-6-15)20(25)9-8-18-22-23-19(28-18)11-13-2-7-16-17(10-13)27-12-26-16/h2,7,10,14-15,21H,3-6,8-9,11-12H2,1H3
• InChIKey: PLRINEZGAQAARH-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-(dicyclopropylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(dicyclopropylmethyl)-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(dicyclopropylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7445816
• LogD (pH = 7.4): 1.7445822
• Log P: 1.7445822
• 摩尔折射率: 102.4169 cm^3
• 极化性: 39.30729 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: 0.49
• LOG S: -3.62
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 8