1-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

• ChemBase编号: 558445
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1c(noc1Cc1cn(c2c1cccc2)C)C1COCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O2/c1-19-9-12(13-4-2-3-5-14(13)19)8-15-17-16(18-21-15)11-6-7-20-10-11/h2-5,9,11H,6-8,10H2,1H3
• InChIKey: DQGYTMXIUOOZHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-3-{[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}indole
• 别名: 1-methyl-3-{[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.704495
• LogD (pH = 7.4): 2.7044952
• Log P: 2.7044952
• 摩尔折射率: 80.44 cm^3
• 极化性: 30.99856 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.67
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3