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

• ChemBase编号: 819584
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O3/c1-12-16(11-23-6-8-25-15(10-23)5-7-24)22-17(26-12)13-3-2-4-14(9-13)18(19,20)21/h2-4,9,15,24H,5-8,10-11H2,1H3
• InChIKey: FISYZMYHTOCGFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.8879385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7119132
• LogD (pH = 7.4): 2.238041
• Log P: 2.2513103
• 摩尔折射率: 100.9153 cm^3
• 极化性: 34.44102 Å^3
• 极化表面积: 58.73 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: 2.32
• LOG S: -2.87
• 极化表面积: 58.73 Å^2
• 可自由旋转的化学键: 5