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

• ChemBase编号: 211040
• 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)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCC(c1ccccc1)O
• 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)25-12-20(26)16-6-4-3-5-7-16/h3-7,10-11,13,20,26H,8-9,12H2,1-2H3,(H,25,27)
• InChIKey: ABOWCXIGZGAZMC-UHFFFAOYSA-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-(2-hydroxy-2-phenylethyl)propanamide
• IUPAC传统名: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-hydroxy-2-phenylethyl)propanamide

登记号

• PubChem SID: 164266950
• PubChem CID: 4837404

理论计算性质

• Acid pKa: 14.057147
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2306163
• LogD (pH = 7.4): 3.2306166
• Log P: 3.2306168
• 摩尔折射率: 112.2314 cm^3
• 极化性: 44.3015 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