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

• ChemBase编号: 219800
• 分子式: C28H33NO5
• 平均质量: 463.56532
• 单一同位素质量: 463.23587316
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CCc1ccccc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(CCc1ccccc1)C)c(=O)o2
• InChI: InChI=1S/C28H33NO5/c1-17(11-12-19-9-7-6-8-10-19)29-24(30)15-21-18(2)25-23(32-5)16-22-20(26(25)33-27(21)31)13-14-28(3,4)34-22/h6-10,16-17H,11-15H2,1-5H3,(H,29,30)
• InChIKey: JINLMEVCVOBHBR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275710
• PubChem CID: 17571687

理论计算性质

• Acid pKa: 14.643536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.759909
• LogD (pH = 7.4): 4.759909
• Log P: 4.7599096
• 摩尔折射率: 131.4544 cm^3
• 极化性: 50.98753 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 7
• 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