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

• ChemBase编号: 214204
• 分子式: C25H26N2O5
• 平均质量: 434.48434
• 单一同位素质量: 434.18417194
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1ccc(NC(=O)C)cc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C25H26N2O5/c1-14-19-11-16-9-10-25(3,4)32-21(16)13-22(19)31-24(30)20(14)12-23(29)27-18-7-5-17(6-8-18)26-15(2)28/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,28)(H,27,29)
• InChIKey: PRKQWZSBDNHLAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270114
• PubChem CID: 4869646

理论计算性质

• Acid pKa: 10.957769
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.29858
• LogD (pH = 7.4): 3.2984614
• Log P: 3.2985814
• 摩尔折射率: 123.0252 cm^3
• 极化性: 45.98007 Å^3
• 极化表面积: 93.73 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