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

• ChemBase编号: 847944
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: O1[C@H](c2c(cccc2C)C)C[C@@H](C[C@@H]1C1CCCCC1)NC(=O)C
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(C)cccc1C)C1CCCCC1
• InChI: InChI=1S/C21H31NO2/c1-14-8-7-9-15(2)21(14)20-13-18(22-16(3)23)12-19(24-20)17-10-5-4-6-11-17/h7-9,17-20H,4-6,10-13H2,1-3H3,(H,22,23)/t18-,19-,20+/m1/s1
• InChIKey: WPLAYFHSHLYZDV-AQNXPRMDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.09445
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.139707
• LogD (pH = 7.4): 4.139707
• Log P: 4.139707
• 摩尔折射率: 97.6185 cm^3
• 极化性: 38.241417 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: 3.56
• LOG S: -4.64
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 3