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

• ChemBase编号: 217855
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCN(C)C)C)c2)C)c1ccccc1
• Canonical SMILES: CN(CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C26H28N2O4/c1-16-19(10-11-24(29)27-12-13-28(3)4)26(30)32-22-15-23-21(14-20(16)22)25(17(2)31-23)18-8-6-5-7-9-18/h5-9,14-15H,10-13H2,1-4H3,(H,27,29)
• InChIKey: JDBYABKDSRYFIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide
• IUPAC传统名: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-[2-(dimethylamino)ethyl]propanamide

登记号

• PubChem SID: 164273765
• PubChem CID: 16407846

理论计算性质

• Acid pKa: 15.439208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60033906
• LogD (pH = 7.4): 2.348833
• Log P: 3.4884884
• 摩尔折射率: 124.9201 cm^3
• 极化性: 50.28975 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 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