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

• ChemBase编号: 219988
• 分子式: C22H29NO6
• 平均质量: 403.46876
• 单一同位素质量: 403.19948765
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(CO)(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-12-14(9-17(25)23-21(2,3)11-24)20(26)28-19-13-7-8-22(4,5)29-15(13)10-16(27-6)18(12)19/h10,24H,7-9,11H2,1-6H3,(H,23,25)
• InChIKey: CDJFZLNNWUGSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-2-methylpropan-2-yl)-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-(1-hydroxy-2-methylpropan-2-yl)-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164275898
• PubChem CID: 17571853

理论计算性质

• Acid pKa: 13.707047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.892681
• LogD (pH = 7.4): 1.8926809
• Log P: 1.8926811
• 摩尔折射率: 108.4163 cm^3
• 极化性: 42.05078 Å^3
• 极化表面积: 94.09 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