2-(2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide

• ChemBase编号: 219960
• 分子式: C28H22N2O5
• 平均质量: 466.48468
• 单一同位素质量: 466.15287181
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C28H22N2O5/c1-15-19-12-21-24(34-16(2)26(21)17-8-4-3-5-9-17)14-23(19)35-28(33)20(15)13-25(31)30-22-11-7-6-10-18(22)27(29)32/h3-12,14H,13H2,1-2H3,(H2,29,32)(H,30,31)
• InChIKey: UGOVJKBTLLTIMW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275870
• PubChem CID: 17571826

理论计算性质

• Acid pKa: 10.910093
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.5434823
• LogD (pH = 7.4): 4.54335
• Log P: 4.5434837
• 摩尔折射率: 132.9368 cm^3
• 极化性: 51.942905 Å^3
• 极化表面积: 111.63 Å^2
• 可自由旋转的化学键: 5
• 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