N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 217644
• 分子式: C21H27NO6
• 平均质量: 389.44218
• 单一同位素质量: 389.18383759
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(CO)(CO)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)(CO)C
• InChI: InChI=1S/C21H27NO6/c1-12-14-7-13-5-6-20(2,3)28-16(13)9-17(14)27-19(26)15(12)8-18(25)22-21(4,10-23)11-24/h7,9,23-24H,5-6,8,10-11H2,1-4H3,(H,22,25)
• InChIKey: JGTSTZLFCPEUOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-(1,3-dihydroxy-2-methylpropan-2-yl)-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164273554
• PubChem CID: 16407642

理论计算性质

• Acid pKa: 12.598622
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.0034423
• LogD (pH = 7.4): 1.0034399
• Log P: 1.0034424
• 摩尔折射率: 103.4968 cm^3
• 极化性: 40.159035 Å^3
• 极化表面积: 105.09 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