N-[(2S,4R,6S)-2-benzyl-6-(3-fluoro-5-methylphenyl)oxan-4-yl]acetamide

• ChemBase编号: 365189
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1)c1cc(cc(c1)C)F
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1cc(C)cc(c1)F
• InChI: InChI=1S/C21H24FNO2/c1-14-8-17(11-18(22)9-14)21-13-19(23-15(2)24)12-20(25-21)10-16-6-4-3-5-7-16/h3-9,11,19-21H,10,12-13H2,1-2H3,(H,23,24)/t19-,20+,21+/m1/s1
• InChIKey: RRDYJMAHQBOSQV-HKBOAZHASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.19535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6678386
• LogD (pH = 7.4): 3.6678388
• Log P: 3.6678388
• 摩尔折射率: 96.4163 cm^3
• 极化性: 37.15757 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: 2.84
• LOG S: -4.12
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 4