N-[(2S,4R,6S)-2-(4-acetamidophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 573828
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: O1[C@@H](C[C@H](NC(=O)C)C[C@@H]1CCc1ccccc1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C23H28N2O3/c1-16(26)24-20-11-9-19(10-12-20)23-15-21(25-17(2)27)14-22(28-23)13-8-18-6-4-3-5-7-18/h3-7,9-12,21-23H,8,13-15H2,1-2H3,(H,24,26)(H,25,27)/t21-,22+,23+/m1/s1
• InChIKey: SVRJBOHEJVHPMK-VJBWXMMDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(4-acetamidophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(4-acetamidophenyl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-{4-[(2S*,4R*,6S*)-4-(acetylamino)-6-(2-phenylethyl)tetrahydro-2H-pyran-2-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.326833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6939943
• LogD (pH = 7.4): 2.6939943
• Log P: 2.6939945
• 摩尔折射率: 110.6227 cm^3
• 极化性: 42.46512 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.34
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6