N-(3-acetylphenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase编号: 217147
• 分子式: C24H21NO5
• 平均质量: 403.42724
• 单一同位素质量: 403.14197278
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1cc(C(=O)C)ccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H21NO5/c1-12-8-19-22(23-21(12)13(2)11-29-23)14(3)18(24(28)30-19)10-20(27)25-17-7-5-6-16(9-17)15(4)26/h5-9,11H,10H2,1-4H3,(H,25,27)
• InChIKey: MZYMMPMYMYRNFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

登记号

• PubChem SID: 164273057
• PubChem CID: 4967920

理论计算性质

• Acid pKa: 10.854045
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7805452
• LogD (pH = 7.4): 3.7803948
• Log P: 3.7805471
• 摩尔折射率: 114.0577 cm^3
• 极化性: 43.65097 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