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

• ChemBase编号: 779911
• 分子式: C17H19FN2O4
• 平均质量: 334.3421632
• 单一同位素质量: 334.13288532
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)nc(oc1)COc1cc(F)ccc1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1coc(n1)COc1cccc(c1)F
• InChI: InChI=1S/C17H19FN2O4/c1-11-7-20(8-12(2)24-11)17(21)15-9-23-16(19-15)10-22-14-5-3-4-13(18)6-14/h3-6,9,11-12H,7-8,10H2,1-2H3/t11-,12+
• InChIKey: XZSDFWNALKKRIG-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-[2-(3-fluorophenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl}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): 1.9962997
• LogD (pH = 7.4): 1.9962997
• Log P: 1.9962997
• 摩尔折射率: 83.7985 cm^3
• 极化性: 32.053688 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: 1.85
• LOG S: -3.09
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4