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

• ChemBase编号: 218837
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCN(C)C)C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1)C
• InChI: InChI=1S/C25H26N2O4/c1-15-12-20-23(24-22(15)19(14-30-24)17-8-6-5-7-9-17)16(2)18(25(29)31-20)13-21(28)26-10-11-27(3)4/h5-9,12,14H,10-11,13H2,1-4H3,(H,26,28)
• InChIKey: SCGZHLOJBVFJJB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274747
• PubChem CID: 16408783

理论计算性质

• Acid pKa: 14.696373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46963644
• LogD (pH = 7.4): 2.2181315
• Log P: 3.3577797
• 摩尔折射率: 120.2106 cm^3
• 极化性: 48.447926 Å^3
• 极化表面积: 71.78 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