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

• ChemBase编号: 827047
• 分子式: C21H23F2NO2
• 平均质量: 359.4096264
• 单一同位素质量: 359.16968542
• SMILES: O1[C@H](c2c(cccc2C)C)C[C@@H](C[C@@H]1c1cc(cc(c1)F)F)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(C)cccc1C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H23F2NO2/c1-12-5-4-6-13(2)21(12)20-11-18(24-14(3)25)10-19(26-20)15-7-16(22)9-17(23)8-15/h4-9,18-20H,10-11H2,1-3H3,(H,24,25)/t18-,19-,20+/m1/s1
• InChIKey: ZCMXEUFPOPKGEH-AQNXPRMDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460196
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0353007
• LogD (pH = 7.4): 4.0353007
• Log P: 4.0353007
• 摩尔折射率: 96.9189 cm^3
• 极化性: 36.839508 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.26
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3