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

• ChemBase编号: 530597
• 分子式: C21H21F2NO2
• 平均质量: 357.3937464
• 单一同位素质量: 357.15403536
• SMILES: [C@H]1(O[C@H](/C=C/c2ccccc2)C[C@@H](C1)NC(=O)C)c1cc(cc(c1)F)F
• Canonical SMILES: CC(=O)N[C@H]1C[C@@H](/C=C/c2ccccc2)O[C@H](C1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H21F2NO2/c1-14(25)24-19-12-20(8-7-15-5-3-2-4-6-15)26-21(13-19)16-9-17(22)11-18(23)10-16/h2-11,19-21H,12-13H2,1H3,(H,24,25)/b8-7+/t19-,20+,21+/m0/s1
• InChIKey: DLGQFQPXQBFWSG-NXBXPITISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.400493
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6183736
• LogD (pH = 7.4): 3.6183736
• Log P: 3.6183739
• 摩尔折射率: 97.1551 cm^3
• 极化性: 36.818954 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.16
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4