N-[(2S,4R,6S)-2-(4-methoxy-3-methylphenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 431365
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1)c1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C23H29NO3/c1-16-13-19(10-12-22(16)26-3)23-15-20(24-17(2)25)14-21(27-23)11-9-18-7-5-4-6-8-18/h4-8,10,12-13,20-21,23H,9,11,14-15H2,1-3H3,(H,24,25)/t20-,21+,23+/m1/s1
• InChIKey: UKCHDDWPXLMIHZ-GIWBLDEGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(4-methoxy-3-methylphenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(4-methoxy-3-methylphenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(4-methoxy-3-methylphenyl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.819401
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8120341
• LogD (pH = 7.4): 3.8120341
• Log P: 3.8120341
• 摩尔折射率: 107.2641 cm^3
• 极化性: 41.873802 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.44
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6