N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

• ChemBase编号: 703333
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(noc1CNC(=O)CC1c2c(CC1)cccc2)Cc1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(13-17-11-10-16-8-4-5-9-18(16)17)22-14-21-23-19(24-26-21)12-15-6-2-1-3-7-15/h1-9,17H,10-14H2,(H,22,25)
• InChIKey: RGOPPLGOXJCTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• IUPAC传统名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
• 别名: N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.852838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8512704
• LogD (pH = 7.4): 3.851269
• Log P: 3.8512704
• 摩尔折射率: 100.3751 cm^3
• 极化性: 37.83076 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.4
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6