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

• ChemBase编号: 392168
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: O1[C@@H](C[C@@H](C[C@@H]1c1cc(c(cc1)F)OC)NC(=O)C)c1c(C)cccc1
• Canonical SMILES: COc1cc(ccc1F)[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccccc1C
• InChI: InChI=1S/C21H24FNO3/c1-13-6-4-5-7-17(13)20-12-16(23-14(2)24)11-19(26-20)15-8-9-18(22)21(10-15)25-3/h4-10,16,19-20H,11-12H2,1-3H3,(H,23,24)/t16-,19-,20+/m1/s1
• InChIKey: BZXTXAUSKDFFLM-AHRSYUTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.951982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.221506
• LogD (pH = 7.4): 3.2215064
• Log P: 3.2215064
• 摩尔折射率: 98.1245 cm^3
• 极化性: 37.916965 Å^3
• 极化表面积: 47.56 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: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.62
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4