N-(3-acetylphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 214209
• 分子式: C24H21NO5
• 平均质量: 403.42724
• 单一同位素质量: 403.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H21NO5/c1-12-15(4)29-21-11-22-19(9-18(12)21)13(2)20(24(28)30-22)10-23(27)25-17-7-5-6-16(8-17)14(3)26/h5-9,11H,10H2,1-4H3,(H,25,27)
• InChIKey: HLWYWRSGNNNHTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164270119
• PubChem CID: 4869654

理论计算性质

• Acid pKa: 10.941813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4666855
• LogD (pH = 7.4): 3.4665625
• Log P: 3.4666872
• 摩尔折射率: 114.1662 cm^3
• 极化性: 43.64774 Å^3
• 极化表面积: 85.61 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