2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase编号: 219716
• 分子式: C27H31NO8
• 平均质量: 497.53694
• 单一同位素质量: 497.20496696
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)Nc2cc(c(c(c2)OC)OC)OC)OC(CC1)(C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(C)c(=O)o2
• InChI: InChI=1S/C27H31NO8/c1-14-15(2)26(30)35-24-17-8-9-27(3,4)36-18(17)12-19(23(14)24)34-13-22(29)28-16-10-20(31-5)25(33-7)21(11-16)32-6/h10-12H,8-9,13H2,1-7H3,(H,28,29)
• InChIKey: LMWVBXUHIITJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC传统名: 2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(3,4,5-trimethoxyphenyl)acetamide

登记号

• PubChem SID: 164275626
• PubChem CID: 16409609

理论计算性质

• Acid pKa: 12.473027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.7838423
• LogD (pH = 7.4): 3.783839
• Log P: 3.7838426
• 摩尔折射率: 133.8332 cm^3
• 极化性: 51.21756 Å^3
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 7
• 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