3-(2-methyl-1H-indol-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide

• ChemBase编号: 834185
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCc1nc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(n1)CNC(=O)CCn1c(C)cc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O2/c1-13(2)10-17-21-19(25-22-17)12-20-18(24)8-9-23-14(3)11-15-6-4-5-7-16(15)23/h4-7,11,13H,8-10,12H2,1-3H3,(H,20,24)
• InChIKey: YYMGFOZYJMGLHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}propanamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-1H-indol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.021375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2449477
• LogD (pH = 7.4): 3.2449467
• Log P: 3.2449477
• 摩尔折射率: 97.6504 cm^3
• 极化性: 37.850418 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.41
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7