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

• ChemBase编号: 708169
• 分子式: C19H19F3N2O2S
• 平均质量: 396.4265696
• 单一同位素质量: 396.11193352
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(Cc1sccc1)CCO
• Canonical SMILES: OCCN(Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F)Cc1cccs1
• InChI: InChI=1S/C19H19F3N2O2S/c1-13-17(12-24(8-9-25)11-16-3-2-10-27-16)23-18(26-13)14-4-6-15(7-5-14)19(20,21)22/h2-7,10,25H,8-9,11-12H2,1H3
• InChIKey: YAZWKJURUVVLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.591819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3311524
• LogD (pH = 7.4): 3.7927139
• Log P: 3.9874384
• 摩尔折射率: 108.8077 cm^3
• 极化性: 37.163975 Å^3
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.91
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 7