N-(1-hydroxy-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: 218601
• 分子式: C21H27NO5
• 平均质量: 373.44278
• 单一同位素质量: 373.18892297
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(CO)(C)C
• Canonical SMILES: OCC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)(C)C
• InChI: InChI=1S/C21H27NO5/c1-12-14-8-13-6-7-21(4,5)27-16(13)10-17(14)26-19(25)15(12)9-18(24)22-20(2,3)11-23/h8,10,23H,6-7,9,11H2,1-5H3,(H,22,24)
• InChIKey: KBJQLNWGJITQID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxy-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-hydroxy-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: 164274511
• PubChem CID: 16408555

理论计算性质

• Acid pKa: 13.794885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0503523
• LogD (pH = 7.4): 2.050352
• Log P: 2.0503523
• 摩尔折射率: 101.9531 cm^3
• 极化性: 39.51177 Å^3
• 极化表面积: 84.86 Å^2
• 可自由旋转的化学键: 4
• 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