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

• ChemBase编号: 475734
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(onc1CCNC(=O)CC1c2c(CC1)cccc2)c1ccccc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c25-20(14-17-11-10-15-6-4-5-9-18(15)17)22-13-12-19-23-21(26-24-19)16-7-2-1-3-8-16/h1-9,17H,10-14H2,(H,22,25)
• InChIKey: DYCRZIIUKSBLTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.521857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.079273
• LogD (pH = 7.4): 4.079273
• Log P: 4.079273
• 摩尔折射率: 111.0135 cm^3
• 极化性: 38.601665 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: 3.7
• LOG S: -4.89
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6