2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

• ChemBase编号: 217454
• 分子式: C24H23NO5
• 平均质量: 405.44312
• 单一同位素质量: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)N[C@@H](Cc1ccccc1)CO
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-14-13-29-21-11-22-19(9-18(14)21)15(2)20(24(28)30-22)10-23(27)25-17(12-26)8-16-6-4-3-5-7-16/h3-7,9,11,13,17,26H,8,10,12H2,1-2H3,(H,25,27)/t17-/m0/s1
• InChIKey: WMDJDMUVCMMVSZ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide
• IUPAC传统名: 2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]acetamide

登记号

• PubChem SID: 164273364
• PubChem CID: 8016768

理论计算性质

• Acid pKa: 14.511962
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0747092
• LogD (pH = 7.4): 3.0747092
• Log P: 3.0747092
• 摩尔折射率: 112.3854 cm^3
• 极化性: 44.305763 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds