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

• ChemBase编号: 213993
• 分子式: C28H33NO7
• 平均质量: 495.56412
• 单一同位素质量: 495.2257024
• SMILES: c12c(c(cc(=O)o2)CC)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C28H33NO7/c1-6-18-14-25(31)35-27-19-9-11-28(2,3)36-21(19)15-23(26(18)27)34-16-24(30)29-12-10-17-7-8-20(32-4)22(13-17)33-5/h7-8,13-15H,6,9-12,16H2,1-5H3,(H,29,30)
• InChIKey: KVWCPNKKKARGJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269903
• PubChem CID: 4869272

理论计算性质

• Acid pKa: 14.730705
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9860978
• LogD (pH = 7.4): 3.9860978
• Log P: 3.9860978
• 摩尔折射率: 135.4231 cm^3
• 极化性: 52.362045 Å^3
• 极化表面积: 92.32 Å^2
• 可自由旋转的化学键: 9
• 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