2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide

• ChemBase编号: 606676
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(CC(=O)N(CC(=O)c2ccc(cc2)O)C)C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)CC(=O)N(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C17H24N2O4/c1-12-8-19(9-13(2)23-12)11-17(22)18(3)10-16(21)14-4-6-15(20)7-5-14/h4-7,12-13,20H,8-11H2,1-3H3/t12-,13+
• InChIKey: HIUPLAJFHANGKZ-BETUJISGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• IUPAC传统名: 2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide
• 别名: 2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[2-(4-hydroxyphenyl)-2-oxoethyl]-N-methylacetamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 7.7315774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56808144
• LogD (pH = 7.4): 0.6814791
• Log P: 0.8518689
• 摩尔折射率: 87.483 cm^3
• 极化性: 33.95538 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.39
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5