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

• ChemBase编号: 552781
• 分子式: C22H21N3O6
• 平均质量: 423.41864
• 单一同位素质量: 423.14303541
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C22H21N3O6/c26-20(23-11-15-12-27-16-3-1-2-4-18(16)30-15)7-8-21-24-25-22(31-21)10-14-5-6-17-19(9-14)29-13-28-17/h1-6,9,15H,7-8,10-13H2,(H,23,26)
• InChIKey: NGADNLCSCPTTMV-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-1,4-benzodioxin-2-ylmethyl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.57349
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.2746049
• LogD (pH = 7.4): 1.2746049
• Log P: 1.2746049
• 摩尔折射率: 108.6826 cm^3
• 极化性: 41.82101 Å^3
• 极化表面积: 104.94 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: 8
• 质子供体: 1
• Log P: 0.62
• LOG S: -4.29
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 7