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

• ChemBase编号: 678335
• 分子式: C20H28FNO3
• 平均质量: 349.4396232
• 单一同位素质量: 349.20532198
• SMILES: [C@@H]1(O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1)c1c(c(OC)ccc1)F
• Canonical SMILES: COc1cccc(c1F)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C20H28FNO3/c1-13(23)22-15-11-18(14-7-4-3-5-8-14)25-19(12-15)16-9-6-10-17(24-2)20(16)21/h6,9-10,14-15,18-19H,3-5,7-8,11-12H2,1-2H3,(H,22,23)/t15-,18-,19+/m1/s1
• InChIKey: CAVOWVLAXRYQKR-LZQZEXGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.017553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.097895
• LogD (pH = 7.4): 3.097895
• Log P: 3.0978951
• 摩尔折射率: 94.2157 cm^3
• 极化性: 36.896687 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: 2.66
• LOG S: -4.02
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 4