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

• ChemBase编号: 569420
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CC)c1ccc(cc1)O
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1)O
• InChI: InChI=1S/C15H21NO3/c1-3-14-8-12(16-10(2)17)9-15(19-14)11-4-6-13(18)7-5-11/h4-7,12,14-15,18H,3,8-9H2,1-2H3,(H,16,17)/t12-,14+,15+/m1/s1
• InChIKey: LYECEKJSPZLXHU-SNPRPXQTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.47242
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5743
• LogD (pH = 7.4): 1.5707071
• Log P: 1.5743461
• 摩尔折射率: 73.0446 cm^3
• 极化性: 28.674349 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 0.49
• LOG S: -0.96
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3