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

• ChemBase编号: 557410
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C)OC
• InChI: InChI=1S/C19H26N2O4/c1-12-9-21(10-13(2)24-12)11-17-14(3)25-19(20-17)16-8-15(22-4)6-7-18(16)23-5/h6-8,12-13H,9-11H2,1-5H3/t12-,13+
• InChIKey: MLAVXJDVPLPQRR-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5498708
• LogD (pH = 7.4): 2.4240744
• Log P: 2.4616444
• 摩尔折射率: 105.8777 cm^3
• 极化性: 37.76753 Å^3
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.44
• LOG S: -2.25
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3