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

• ChemBase编号: 218443
• 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)CCC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-14-13-29-21-11-22-19(10-18(14)21)15(2)17(24(28)30-22)8-9-23(27)25-20(12-26)16-6-4-3-5-7-16/h3-7,10-11,13,20,26H,8-9,12H2,1-2H3,(H,25,27)/t20-/m1/s1
• InChIKey: PXTQLYNGSQSPMA-HXUWFJFHSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274353
• PubChem CID: 16408407

理论计算性质

• Acid pKa: 12.97165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2306163
• LogD (pH = 7.4): 3.2306156
• Log P: 3.2306168
• 摩尔折射率: 112.2314 cm^3
• 极化性: 44.30305 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