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

• ChemBase编号: 777808
• 分子式: C16H22FNO3
• 平均质量: 295.3491832
• 单一同位素质量: 295.15837179
• SMILES: [C@H]1(c2c(cc(cc2)OC)F)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1ccc(cc1F)OC
• InChI: InChI=1S/C16H22FNO3/c1-4-12-7-11(18-10(2)19)8-16(21-12)14-6-5-13(20-3)9-15(14)17/h5-6,9,11-12,16H,4,7-8H2,1-3H3,(H,18,19)/t11-,12+,16+/m1/s1
• InChIKey: PAKOLWAUHAXSHL-WQGACYEGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.836595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.862942
• LogD (pH = 7.4): 1.8629421
• Log P: 1.8629421
• 摩尔折射率: 77.7433 cm^3
• 极化性: 30.277796 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: 1.36
• LOG S: -2.52
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4