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

• ChemBase编号: 562002
• 分子式: C20H28FNO2
• 平均质量: 333.4402232
• 单一同位素质量: 333.21040736
• SMILES: O1[C@H](c2cc(cc(c2)C)F)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cc(C)cc(c1)F)C1CCCCC1
• InChI: InChI=1S/C20H28FNO2/c1-13-8-16(10-17(21)9-13)20-12-18(22-14(2)23)11-19(24-20)15-6-4-3-5-7-15/h8-10,15,18-20H,3-7,11-12H2,1-2H3,(H,22,23)/t18-,19-,20+/m1/s1
• InChIKey: FFRISWDMVVNVBL-AQNXPRMDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.24027
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7689877
• LogD (pH = 7.4): 3.7689877
• Log P: 3.7689877
• 摩尔折射率: 92.7937 cm^3
• 极化性: 36.126442 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: 3.3
• LOG S: -4.45
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3