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

• ChemBase编号: 516495
• 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)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(NC1CCc2c1cccc2)CCc1nnc(o1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O4/c26-20(23-17-7-6-15-3-1-2-4-16(15)17)9-10-21-24-25-22(29-21)12-14-5-8-18-19(11-14)28-13-27-18/h1-5,8,11,17H,6-7,9-10,12-13H2,(H,23,26)
• InChIKey: TZESNGIIIWXKAB-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-1-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-1-yl)propanamide
• 别名: 3-[5-(1,3-benzodioxol-5-ylmethyl)-1,3,4-oxadiazol-2-yl]-N-(2,3-dihydro-1H-inden-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.661639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1686819
• LogD (pH = 7.4): 2.1686819
• Log P: 2.1686819
• 摩尔折射率: 106.1594 cm^3
• 极化性: 40.395485 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: 0.94
• LOG S: -4.92
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6