3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropanamide

• ChemBase编号: 817865
• 分子式: C23H23N3O6
• 平均质量: 437.44522
• 单一同位素质量: 437.15868547
• SMILES: n1c(oc(n1)CCC(=O)N(C(c1cc2c(OCCO2)cc1)C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(C(c1ccc2c(c1)OCCO2)C)C)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H23N3O6/c1-14(15-3-5-17-19(11-15)29-10-9-28-17)26(2)22(27)8-7-21-24-25-23(32-21)16-4-6-18-20(12-16)31-13-30-18/h3-6,11-12,14H,7-10,13H2,1-2H3
• InChIKey: TUQAAGQMKXLTKZ-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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropanamide
• 别名: 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.8452069
• LogD (pH = 7.4): 1.845207
• Log P: 1.845207
• 摩尔折射率: 124.7905 cm^3
• 极化性: 44.386715 Å^3
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.16
• LOG S: -3.27
• 极化表面积: 96.15 Å^2
• 可自由旋转的化学键: 6