4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)thiomorpholine

• ChemBase编号: 437195
• 分子式: C16H17F3N2OS
• 平均质量: 342.3791896
• 单一同位素质量: 342.10136883
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CCSCC1
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2OS/c1-11-14(10-21-5-7-23-8-6-21)20-15(22-11)12-3-2-4-13(9-12)16(17,18)19/h2-4,9H,5-8,10H2,1H3
• InChIKey: OEQIMLYFYXJRFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)thiomorpholine
• IUPAC传统名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)thiomorpholine
• 别名: 4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.87929
• LogD (pH = 7.4): 3.2520084
• Log P: 3.4013448
• 摩尔折射率: 96.373 cm^3
• 极化性: 32.430603 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 3.53
• LOG S: -4.21
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 3