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

• ChemBase编号: 618050
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1CCNC(=O)Cc1c[nH]c2c1cccc2)C1CCCC1
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N4O2/c24-18(11-14-12-21-16-8-4-3-7-15(14)16)20-10-9-17-22-19(25-23-17)13-5-1-2-6-13/h3-4,7-8,12-13,21H,1-2,5-6,9-11H2,(H,20,24)
• InChIKey: JUTPQDVEHIVSQT-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-(1H-indol-3-yl)acetamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1H-indol-3-yl)acetamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• 极化性: 37.20008 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.224447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1532652
• LogD (pH = 7.4): 3.1532652
• Log P: 3.1532652
• 摩尔折射率: 95.6517 cm^3

Provided by Chembridge

• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.22