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

• ChemBase编号: 571704
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c(C)cccc1
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C18H24N2O2/c1-12-7-5-6-8-16(12)18-19-17(15(4)22-18)11-20-9-13(2)21-14(3)10-20/h5-8,13-14H,9-11H2,1-4H3/t13-,14+
• InChIKey: FUTUTAWLBRNDRN-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[5-methyl-2-(2-methylphenyl)-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): 2.2931461
• LogD (pH = 7.4): 3.2439811
• Log P: 3.2904084
• 摩尔折射率: 97.9925 cm^3
• 极化性: 34.495552 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: 3.12
• LOG S: -2.82
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3