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

• ChemBase编号: 508463
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c(onc1CNC(=O)Cc1c([nH]c2c1cccc2)C)C1CCCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H22N4O2/c1-12-15(14-8-4-5-9-16(14)21-12)10-18(24)20-11-17-22-19(25-23-17)13-6-2-3-7-13/h4-5,8-9,13,21H,2-3,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: YWMNHMXFXQFGRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009279
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1190097
• LogD (pH = 7.4): 3.1190088
• Log P: 3.1190097
• 摩尔折射率: 96.102 cm^3
• 极化性: 37.119884 Å^3
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.56
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5