N-(3-acetylphenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220065
• 分子式: C26H27NO6
• 平均质量: 449.49568
• 单一同位素质量: 449.18383759
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1cc(C(=O)C)ccc1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1cccc(c1)C(=O)C)c(=O)o2
• InChI: InChI=1S/C26H27NO6/c1-14-19(12-22(29)27-17-8-6-7-16(11-17)15(2)28)25(30)32-24-18-9-10-26(3,4)33-20(18)13-21(31-5)23(14)24/h6-8,11,13H,9-10,12H2,1-5H3,(H,27,29)
• InChIKey: CXMDNXZMWGKELU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-acetylphenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide
• IUPAC传统名: N-(3-acetylphenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164275975
• PubChem CID: 17571920

理论计算性质

• Acid pKa: 10.873561
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4608455
• LogD (pH = 7.4): 3.4607015
• Log P: 3.4608474
• 摩尔折射率: 125.0282 cm^3
• 极化性: 47.36083 Å^3
• 极化表面积: 90.93 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