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

• ChemBase编号: 344906
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: n1c(noc1CSc1cn(c2c1cccc2)C)C1COCC1
• Canonical SMILES: Cn1cc(c2c1cccc2)SCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H17N3O2S/c1-19-8-14(12-4-2-3-5-13(12)19)22-10-15-17-16(18-21-15)11-6-7-20-9-11/h2-5,8,11H,6-7,9-10H2,1H3
• InChIKey: YKJQHSNHTYTQQH-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}sulfanyl)-1H-indole
• IUPAC传统名: 1-methyl-3-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)indole
• 别名: 1-methyl-3-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thio)-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.895999
• LogD (pH = 7.4): 2.895999
• Log P: 2.895999
• 摩尔折射率: 88.1235 cm^3
• 极化性: 34.13132 Å^3
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.25
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 4