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

• ChemBase编号: 213922
• 分子式: C28H33NO7
• 平均质量: 495.56412
• 单一同位素质量: 495.2257024
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCc2cc(c(cc2)OC)OC)OC(CC1)(C)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(C)c(=O)o2
• InChI: InChI=1S/C28H33NO7/c1-16-17(2)27(31)35-26-19-9-11-28(3,4)36-21(19)14-23(25(16)26)34-15-24(30)29-12-10-18-7-8-20(32-5)22(13-18)33-6/h7-8,13-14H,9-12,15H2,1-6H3,(H,29,30)
• InChIKey: HZJPGCCXJYVYOP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269832
• PubChem CID: 4869146

理论计算性质

• Acid pKa: 14.730126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.9370797
• LogD (pH = 7.4): 3.9370797
• Log P: 3.9370797
• 摩尔折射率: 135.1792 cm^3
• 极化性: 52.361927 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