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

• ChemBase编号: 391405
• 分子式: C23H23N3O5
• 平均质量: 421.44582
• 单一同位素质量: 421.16377085
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)N(CC1Oc2c(C1)cccc2)C
• Canonical SMILES: O=C(N(CC1Cc2c(O1)cccc2)C)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O5/c1-26(13-17-12-16-4-2-3-5-18(16)30-17)23(27)9-8-21-24-25-22(31-21)11-15-6-7-19-20(10-15)29-14-28-19/h2-7,10,17H,8-9,11-14H2,1H3
• InChIKey: JCPTUVBOKCVQKB-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-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8673656
• LogD (pH = 7.4): 1.8673657
• Log P: 1.8673657
• 摩尔折射率: 112.3947 cm^3
• 极化性: 42.93755 Å^3
• 极化表面积: 86.92 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: 7
• 质子供体: 0
• Log P: 1.14
• LOG S: -4.24
• 极化表面积: 86.92 Å^2
• 可自由旋转的化学键: 7