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

• ChemBase编号: 514801
• 分子式: C23H25N3O6
• 平均质量: 439.4611
• 单一同位素质量: 439.17433554
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CCNC(=O)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O6/c1-28-17-5-4-16(19(13-17)29-2)9-10-24-21(27)7-8-22-25-26-23(32-22)12-15-3-6-18-20(11-15)31-14-30-18/h3-6,11,13H,7-10,12,14H2,1-2H3,(H,24,27)
• InChIKey: MBQIFBTYCLSFID-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-(2,4-dimethoxyphenyl)ethyl]propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-[2-(2,4-dimethoxyphenyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.795697
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5977762
• LogD (pH = 7.4): 1.5977763
• Log P: 1.5977763
• 摩尔折射率: 116.26 cm^3
• 极化性: 44.36343 Å^3
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.6
• LOG S: -4.35
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 8