2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1-phenylethyl)acetamide

• ChemBase编号: 220062
• 分子式: C26H29NO5
• 平均质量: 435.51216
• 单一同位素质量: 435.20457303
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(c1ccccc1)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(c1ccccc1)C)c(=O)o2
• InChI: InChI=1S/C26H29NO5/c1-15-19(13-22(28)27-16(2)17-9-7-6-8-10-17)25(29)31-24-18-11-12-26(3,4)32-20(18)14-21(30-5)23(15)24/h6-10,14,16H,11-13H2,1-5H3,(H,27,28)
• InChIKey: KVBYWCFONLWKIF-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-(1-phenylethyl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1-phenylethyl)acetamide

登记号

• PubChem SID: 164275972
• PubChem CID: 17571918

理论计算性质

• Acid pKa: 14.516686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0266795
• LogD (pH = 7.4): 4.0266795
• Log P: 4.0266795
• 摩尔折射率: 122.0984 cm^3
• 极化性: 47.30336 Å^3
• 极化表面积: 73.86 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