(2R,6S)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase编号: 824410
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)noc(c1)COc1cc(c(cc1)F)F
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H18F2N2O4/c1-10-7-21(8-11(2)24-10)17(22)16-6-13(25-20-16)9-23-12-3-4-14(18)15(19)5-12/h3-6,10-11H,7-9H2,1-2H3/t10-,11+
• InChIKey: XQTBLEDMAZFGKX-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[5-(3,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({5-[(3,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4084904
• LogD (pH = 7.4): 2.4084904
• Log P: 2.4084904
• 摩尔折射率: 85.298 cm^3
• 极化性: 31.842358 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4