(2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 5216
• 分子式: C15H23NO3
• 平均质量: 265.34802
• 单一同位素质量: 265.1677936
• SMILES: Cc1ccc(C)c(OC[C@@H](O)CN2CCOCC2)c1
• Canonical SMILES: O[C@@H](CN1CCOCC1)COc1cc(C)ccc1C
• InChI: InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
• InChIKey: HVMGGHDPXHODHE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: (2S)-1-(2,5-dimethylphenoxy)-3-(morpholin-4-yl)propan-2-ol
• 别名: (2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol

登记号

• PubChem SID: 160968645; 99444044
• PubChem CID: 831616

理论计算性质

JChem

• Acid pKa: 14.078782
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8234194
• LogD (pH = 7.4): 1.9393581
• Log P: 2.0122263
• 摩尔折射率: 75.6597 cm^3
• 极化性: 29.533466 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.3
• LOG S: -1.59
• 溶解度: 6.75e+00 g/l

详细说明

DrugBank - DB07573

Drug information: experimental