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

• ChemBase编号: 219785
• 分子式: C23H31NO5
• 平均质量: 401.49594
• 单一同位素质量: 401.2202231
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCC(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCC(C)C)c(=O)o2
• InChI: InChI=1S/C23H31NO5/c1-13(2)8-10-24-19(25)11-16-14(3)20-18(27-6)12-17-15(21(20)28-22(16)26)7-9-23(4,5)29-17/h12-13H,7-11H2,1-6H3,(H,24,25)
• InChIKey: CLWJUCXFDPNKFL-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-(3-methylbutyl)acetamide
• IUPAC传统名: 2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(3-methylbutyl)acetamide

登记号

• PubChem SID: 164275695
• PubChem CID: 17571674

理论计算性质

• Acid pKa: 14.672158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4965494
• LogD (pH = 7.4): 3.4965494
• Log P: 3.4965496
• 摩尔折射率: 111.4892 cm^3
• 极化性: 43.24516 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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