2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 220401
• 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)Nc1c(C(C)C)cccc1C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1c(C)cccc1C(C)C)c(=O)o2
• InChI: InChI=1S/C28H33NO5/c1-15(2)18-10-8-9-16(3)25(18)29-23(30)13-20-17(4)24-22(32-7)14-21-19(26(24)33-27(20)31)11-12-28(5,6)34-21/h8-10,14-15H,11-13H2,1-7H3,(H,29,30)
• InChIKey: ONZWNPNTGCPXFP-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-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: N-(2-isopropyl-6-methylphenyl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164276311
• PubChem CID: 17572213

理论计算性质

• Acid pKa: 10.871266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.6616287
• LogD (pH = 7.4): 5.661484
• Log P: 5.66163
• 摩尔折射率: 133.8574 cm^3
• 极化性: 50.82201 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: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds