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

• ChemBase编号: 342207
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: [C@H]1(c2c(F)cccc2F)O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1c(F)cccc1F
• InChI: InChI=1S/C21H23F2NO2/c1-14(25)24-16-12-17(11-10-15-6-3-2-4-7-15)26-20(13-16)21-18(22)8-5-9-19(21)23/h2-9,16-17,20H,10-13H2,1H3,(H,24,25)/t16-,17+,20+/m1/s1
• InChIKey: JQCBSUPTPWBOBE-UWVAXJGDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.479522
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7416878
• LogD (pH = 7.4): 3.741688
• Log P: 3.741688
• 摩尔折射率: 96.1925 cm^3
• 极化性: 36.919296 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.27
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5