N-[(2R,4S,6R)-2-(3-hydroxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 423515
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: O1[C@H](C[C@@H](NC(=O)C)C[C@H]1CC(C)C)c1cc(O)ccc1
• Canonical SMILES: CC(C[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cccc(c1)O)C
• InChI: InChI=1S/C17H25NO3/c1-11(2)7-16-9-14(18-12(3)19)10-17(21-16)13-5-4-6-15(20)8-13/h4-6,8,11,14,16-17,20H,7,9-10H2,1-3H3,(H,18,19)/t14-,16+,17+/m0/s1
• InChIKey: OYOQILCWOMLUTM-USXIJHARSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4S,6R)-2-(3-hydroxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4S,6R)-2-(3-hydroxyphenyl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4S*,6R*)-2-(3-hydroxyphenyl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• 摩尔折射率: 82.1942 cm^3
• 极化性: 32.354538 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.364492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3058748
• LogD (pH = 7.4): 2.3012743
• Log P: 2.305934

Provided by Chembridge

• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.42
• LOG S: -1.96