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

• ChemBase编号: 562674
• 分子式: C17H21ClN2O2
• 平均质量: 320.81384
• 单一同位素质量: 320.1291556
• SMILES: n1c(c(oc1c1cc(Cl)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)Cl
• InChI: InChI=1S/C17H21ClN2O2/c1-11-8-20(9-12(2)21-11)10-16-13(3)22-17(19-16)14-5-4-6-15(18)7-14/h4-7,11-12H,8-10H2,1-3H3/t11-,12+
• InChIKey: MKQVSLJCVZGIHJ-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(3-chlorophenyl)-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): 2.418378
• LogD (pH = 7.4): 3.3383803
• Log P: 3.3810318
• 摩尔折射率: 97.7561 cm^3
• 极化性: 34.590588 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: 3.65
• LOG S: -3.31
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3