2-[(thiophen-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol

• ChemBase编号: 464122
• 分子式: C18H18F3N3O2S
• 平均质量: 397.4146296
• 单一同位素质量: 397.10718249
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1cccs1)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O2S/c19-18(20,21)14-4-1-3-13(9-14)10-16-22-17(26-23-16)12-24(6-7-25)11-15-5-2-8-27-15/h1-5,8-9,25H,6-7,10-12H2
• InChIKey: JGFJWOHDJDJITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(thiophen-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethan-1-ol
• IUPAC传统名: 2-[(thiophen-2-ylmethyl)[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]amino]ethanol
• 别名: 2-[(2-thienylmethyl)({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.5917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1580596
• LogD (pH = 7.4): 3.9992027
• Log P: 4.0334377
• 摩尔折射率: 97.6586 cm^3
• 极化性: 35.723297 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.39
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 8