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

• ChemBase编号: 392615
• 分子式: C19H23F3N2O3
• 平均质量: 384.3927296
• 单一同位素质量: 384.16607727
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1CC(OCC1)CCOC
• Canonical SMILES: COCCC1OCCN(C1)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N2O3/c1-13-17(12-24-7-9-26-16(11-24)6-8-25-2)23-18(27-13)14-4-3-5-15(10-14)19(20,21)22/h3-5,10,16H,6-9,11-12H2,1-2H3
• InChIKey: HDEBWHZPYPVJQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1697023
• LogD (pH = 7.4): 2.871482
• Log P: 2.8944368
• 摩尔折射率: 105.6665 cm^3
• 极化性: 36.329 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.52
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6