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

• ChemBase编号: 838668
• 分子式: C21H23F2NO4
• 平均质量: 391.4084264
• 单一同位素质量: 391.15951466
• SMILES: [C@@H]1(O[C@@H](c2cc(cc(c2)F)F)C[C@H](C1)NC(=O)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cc(F)cc(c1)F)OC
• InChI: InChI=1S/C21H23F2NO4/c1-12(25)24-16-9-20(13-6-14(22)8-15(23)7-13)28-21(10-16)18-11-17(26-2)4-5-19(18)27-3/h4-8,11,16,20-21H,9-10H2,1-3H3,(H,24,25)/t16-,20-,21+/m1/s1
• InChIKey: UAFQDHVOXGIVGC-HBGVWJBISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6931155
• LogD (pH = 7.4): 2.6931155
• Log P: 2.6931155
• 摩尔折射率: 99.7629 cm^3
• 极化性: 38.41252 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -3.73
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 5