N-[(2R,4R,6S)-2-cyclohexyl-6-(2-phenyl-1,3-oxazol-4-yl)oxan-4-yl]acetamide

• ChemBase编号: 318658
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1c([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)coc1c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1coc(n1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C22H28N2O3/c1-15(25)23-18-12-20(16-8-4-2-5-9-16)27-21(13-18)19-14-26-22(24-19)17-10-6-3-7-11-17/h3,6-7,10-11,14,16,18,20-21H,2,4-5,8-9,12-13H2,1H3,(H,23,25)/t18-,20-,21+/m1/s1
• InChIKey: HWWOCLUCMRBFGO-NRSPTQNISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(2-phenyl-1,3-oxazol-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(2-phenyl-1,3-oxazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-(2-phenyl-1,3-oxazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.487709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3131866
• LogD (pH = 7.4): 3.3131871
• Log P: 3.3131871
• 摩尔折射率: 112.9 cm^3
• 极化性: 40.96194 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.97
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4