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

• ChemBase编号: 688721
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: c1(nc(c(o1)C)CN1C[C@@H](O[C@@H](C1)C)C)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: C[C@@H]1CN(C[C@@H](O1)C)Cc1nc(oc1C)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-10-6-21(7-11(2)24-10)8-15-12(3)25-18(20-15)13-4-16-17(5-14(13)19)23-9-22-16/h4-5,10-11H,6-9H2,1-3H3/t10-,11+
• InChIKey: OYLWMZWGFRVNCX-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(6-chloro-1,3-benzodioxol-5-yl)-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): 2.1003659
• LogD (pH = 7.4): 2.9674344
• Log P: 3.004265
• 摩尔折射率: 103.523 cm^3
• 极化性: 37.112446 Å^3
• 极化表面积: 56.96 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: 6
• 质子供体: 0
• Log P: 3.05
• LOG S: -2.34
• 极化表面积: 56.96 Å^2
• 可自由旋转的化学键: 3