N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 218105
• 分子式: C28H20N2O4
• 平均质量: 448.4694
• 单一同位素质量: 448.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C28H20N2O4/c1-16-20-12-22-23(17-5-3-2-4-6-17)15-33-25(22)14-26(20)34-28(32)21(16)13-27(31)30-19-7-8-24-18(11-19)9-10-29-24/h2-12,14-15,29H,13H2,1H3,(H,30,31)
• InChIKey: OZZHYKOUNSETSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(1H-indol-5-yl)-2-{5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164274015
• PubChem CID: 16408083

理论计算性质

• Acid pKa: 10.942096
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.942043
• LogD (pH = 7.4): 4.94192
• Log P: 4.9420443
• 摩尔折射率: 129.7952 cm^3
• 极化性: 52.626427 Å^3
• 极化表面积: 84.33 Å^2
• 可自由旋转的化学键: 4
• 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