N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide

• ChemBase编号: 680793
• 分子式: C22H27NO3
• 平均质量: 353.45468
• 单一同位素质量: 353.19909373
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)c1cc(O)ccc1)c1cc(c(cc1C)C)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cc(C)c(cc1C)C)c1cccc(c1)O
• InChI: InChI=1S/C22H27NO3/c1-13-8-15(3)20(9-14(13)2)22-12-18(23-16(4)24)11-21(26-22)17-6-5-7-19(25)10-17/h5-10,18,21-22,25H,11-12H2,1-4H3,(H,23,24)/t18-,21-,22+/m1/s1
• InChIKey: WREQYPDWMMTHSD-QIJUGHKUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(3-hydroxyphenyl)-6-(2,4,5-trimethylphenyl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(3-hydroxyphenyl)-6-(2,4,5-trimethylphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 9.364446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.959694
• LogD (pH = 7.4): 3.955093
• Log P: 3.959753
• 摩尔折射率: 103.5082 cm^3
• 极化性: 39.872543 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: 2.4
• LOG S: -3.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3