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

• ChemBase编号: 844782
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cccc2c1cccc2
• InChI: InChI=1S/C21H24N2O2/c1-14-11-23(12-15(2)24-14)13-20-16(3)25-21(22-20)19-10-6-8-17-7-4-5-9-18(17)19/h4-10,14-15H,11-13H2,1-3H3/t14-,15+
• InChIKey: BFFBNDFVJWUCFN-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}morpholine
• IUPAC传统名: (2R,6S)-2,6-dimethyl-4-{[5-methyl-2-(naphthalen-1-yl)-1,3-oxazol-4-yl]methyl}morpholine
• 别名: (2R*,6S*)-2,6-dimethyl-4-{[5-methyl-2-(1-naphthyl)-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): 2.659623
• LogD (pH = 7.4): 3.7061577
• Log P: 3.7664638
• 摩尔折射率: 109.4015 cm^3
• 极化性: 40.29159 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: 4.1
• LOG S: -3.63
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3