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

• ChemBase编号: 217669
• 分子式: C27H31NO8
• 平均质量: 497.53694
• 单一同位素质量: 497.20496696
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1OC)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C27H31NO8/c1-7-15-10-23(30)35-25-17-8-9-27(2,3)36-18(17)13-19(24(15)25)34-14-22(29)28-16-11-20(31-4)26(33-6)21(12-16)32-5/h10-13H,7-9,14H2,1-6H3,(H,28,29)
• InChIKey: IDIUXTXZLAZSBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273579
• PubChem CID: 16407667

理论计算性质

• Acid pKa: 12.473027
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.8328605
• LogD (pH = 7.4): 3.8328571
• Log P: 3.8328607
• 摩尔折射率: 134.0771 cm^3
• 极化性: 51.217674 Å^3
• 极化表面积: 101.55 Å^2
• 可自由旋转的化学键: 8
• 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