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

• ChemBase编号: 463521
• 分子式: C22H21N3O4
• 平均质量: 391.41984
• 单一同位素质量: 391.15320617
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1Cc2c(C1)cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4/c26-20(23-17-11-15-3-1-2-4-16(15)12-17)7-8-21-24-25-22(29-21)10-14-5-6-18-19(9-14)28-13-27-18/h1-6,9,17H,7-8,10-13H2,(H,23,26)
• InChIKey: HXHZORLLOAPRAY-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-1H-inden-2-yl)propanamide
• IUPAC传统名: 3-[5-(2H-1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1H-inden-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.814801
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0127742
• LogD (pH = 7.4): 2.0127745
• Log P: 2.0127745
• 摩尔折射率: 106.3134 cm^3
• 极化性: 40.39769 Å^3
• 极化表面积: 86.48 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: 6
• 质子供体: 1
• Log P: 0.47
• LOG S: -4.9
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6