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

• ChemBase编号: 217715
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)C
• InChI: InChI=1S/C24H24N2O4/c1-15-17-11-19-20(16-7-5-4-6-8-16)14-29-21(19)13-22(17)30-24(28)18(15)12-23(27)25-9-10-26(2)3/h4-8,11,13-14H,9-10,12H2,1-3H3,(H,25,27)
• InChIKey: OUXJHZQZUPOJOS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273625
• PubChem CID: 16407712

理论计算性质

• Acid pKa: 14.753891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.04378492
• LogD (pH = 7.4): 1.7047102
• Log P: 2.8443584
• 摩尔折射率: 115.1694 cm^3
• 极化性: 46.679996 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