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

• ChemBase编号: 463529
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)c1cc(O)ccc1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cccc(c1)O
• InChI: InChI=1S/C22H27NO4/c1-13-14(2)20(26-4)9-8-19(13)22-12-17(23-15(3)24)11-21(27-22)16-6-5-7-18(25)10-16/h5-10,17,21-22,25H,11-12H2,1-4H3,(H,23,24)/t17-,21-,22+/m1/s1
• InChIKey: BNFOXQPNMWIGSB-YHYVQYDKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2886014
• LogD (pH = 7.4): 3.2840004
• Log P: 3.2886603
• 摩尔折射率: 104.9302 cm^3
• 极化性: 40.62519 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.87
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4