N-[(2S,4R,6S)-2-(4-oxo-4H-chromen-3-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide

• ChemBase编号: 637364
• 分子式: C24H25NO4
• 平均质量: 391.4596
• 单一同位素质量: 391.17835829
• SMILES: c1(c(=O)c2c(oc1)cccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C24H25NO4/c1-16(26)25-18-13-19(12-11-17-7-3-2-4-8-17)29-23(14-18)21-15-28-22-10-6-5-9-20(22)24(21)27/h2-10,15,18-19,23H,11-14H2,1H3,(H,25,26)/t18-,19+,23+/m1/s1
• InChIKey: JEHOSCMWBMEGDG-MSYCTHLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.450606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.034648
• LogD (pH = 7.4): 3.034648
• Log P: 3.034648
• 摩尔折射率: 110.3057 cm^3
• 极化性: 42.872253 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.61
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5