(2R,6S)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 786218
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: n1c(oc(c1CN1C[C@@H](O[C@@H](C1)C)C)C)c1cc(cc(c1)F)F
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C17H20F2N2O2/c1-10-7-21(8-11(2)22-10)9-16-12(3)23-17(20-16)13-4-14(18)6-15(19)5-13/h4-6,10-11H,7-9H2,1-3H3/t10-,11+
• InChIKey: FXDKXVFXUWHJPK-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(3,5-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1546302
• LogD (pH = 7.4): 3.0251992
• Log P: 3.0623908
• 摩尔折射率: 93.3841 cm^3
• 极化性: 32.09486 Å^3
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.29
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3