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

• ChemBase编号: 649862
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)c1nc(c(o1)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H28N2O4/c1-12-9-22(10-13(2)25-12)11-17-15(4)26-20(21-17)16-7-8-18(23-5)14(3)19(16)24-6/h7-8,12-13H,9-11H2,1-6H3/t12-,13+
• InChIKey: PHJLHGFBCSJMRZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(2,4-dimethoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(2,4-dimethoxy-3-methylphenyl)-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): 2.0419655
• LogD (pH = 7.4): 2.9354315
• Log P: 2.975066
• 摩尔折射率: 110.9189 cm^3
• 极化性: 39.530228 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: 3.0
• LOG S: -3.38
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 5