N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 218581
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCC(O)CO)C)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)O
• InChI: InChI=1S/C24H23NO6/c1-13-8-19-22(23-21(13)18(12-30-23)15-6-4-3-5-7-15)14(2)17(24(29)31-19)9-20(28)25-10-16(27)11-26/h3-8,12,16,26-27H,9-11H2,1-2H3,(H,25,28)
• InChIKey: UMIFOPGSRVKNOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(2,3-dihydroxypropyl)-2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164274491
• PubChem CID: 16408536

理论计算性质

• Acid pKa: 13.89768
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0186982
• LogD (pH = 7.4): 2.0186982
• Log P: 2.0186982
• 摩尔折射率: 114.4463 cm^3
• 极化性: 46.284477 Å^3
• 极化表面积: 109.0 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