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

• ChemBase编号: 671970
• 分子式: C23H23NO4
• 平均质量: 377.43302
• 单一同位素质量: 377.16270822
• SMILES: c1(c(=O)c2c(oc1)cccc2)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](Cc2ccccc2)O[C@@H](C1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23NO4/c1-15(25)24-17-12-18(11-16-7-3-2-4-8-16)28-22(13-17)20-14-27-21-10-6-5-9-19(21)23(20)26/h2-10,14,17-18,22H,11-13H2,1H3,(H,24,25)/t17-,18+,22+/m1/s1
• InChIKey: OCAIBGVVMUFVQA-FGSXEWAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 41.029476 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.393214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.590079
• LogD (pH = 7.4): 2.5900793
• Log P: 2.5900793
• 摩尔折射率: 105.7047 cm^3

Provided by Chembridge

• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.18