2-[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol

• ChemBase编号: 405688
• 分子式: C16H17N3O2S
• 平均质量: 315.39008
• 单一同位素质量: 315.1041478
• SMILES: c1(nc(on1)CN(CC(c1ccccc1)O)C)c1sccc1
• Canonical SMILES: CN(CC(c1ccccc1)O)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C16H17N3O2S/c1-19(10-13(20)12-6-3-2-4-7-12)11-15-17-16(18-21-15)14-8-5-9-22-14/h2-9,13,20H,10-11H2,1H3
• InChIKey: SAYBUBMCVGIAQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethan-1-ol
• IUPAC传统名: 2-[methyl({[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]-1-phenylethanol
• 别名: 2-(methyl{[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]methyl}amino)-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.111321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2758658
• LogD (pH = 7.4): 2.7683697
• Log P: 2.9815798
• 摩尔折射率: 97.4199 cm^3
• 极化性: 33.49478 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.69
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 6