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

• ChemBase编号: 316129
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: n1c(onc1CCNC(=O)CC1c2c(CC1)cccc2)C1CCCC1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C20H25N3O2/c24-19(13-16-10-9-14-5-3-4-8-17(14)16)21-12-11-18-22-20(25-23-18)15-6-1-2-7-15/h3-5,8,15-16H,1-2,6-7,9-13H2,(H,21,24)
• InChIKey: GFPYGIZDGFTYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.351282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.791609
• LogD (pH = 7.4): 3.791609
• Log P: 3.791609
• 摩尔折射率: 96.9538 cm^3
• 极化性: 36.72448 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: 3.0
• LOG S: -4.24
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 6