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

• ChemBase编号: 213881
• 分子式: C27H31NO7
• 平均质量: 481.53754
• 单一同位素质量: 481.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C27H31NO7/c1-16-12-24(30)34-26-18-8-10-27(2,3)35-20(18)14-22(25(16)26)33-15-23(29)28-11-9-17-6-7-19(31-4)21(13-17)32-5/h6-7,12-14H,8-11,15H2,1-5H3,(H,28,29)
• InChIKey: NLVKVNUMUMLGLR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269791
• PubChem CID: 4869065

理论计算性质

• Acid pKa: 14.687034
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5415292
• LogD (pH = 7.4): 3.5415292
• Log P: 3.5415292
• 摩尔折射率: 130.8221 cm^3
• 极化性: 50.525337 Å^3
• 极化表面积: 92.32 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