(2R,6S)-2,6-dimethyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine

• ChemBase编号: 439281
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c1-11-8-23(9-12(2)24-11)10-16-13(3)25-17(22-16)14-5-4-6-15(7-14)18(19,20)21/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
• InChIKey: KDJZFQNBDIBMMM-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-({5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6915624
• LogD (pH = 7.4): 3.612119
• Log P: 3.6548355
• 摩尔折射率: 98.925 cm^3
• 极化性: 33.758625 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.08
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3