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

• ChemBase编号: 220006
• 分子式: C28H33NO7
• 平均质量: 495.56412
• 单一同位素质量: 495.2257024
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1cc(c(cc1)OC)OC)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C28H33NO7/c1-16-19(14-24(30)29-12-10-17-7-8-20(32-4)22(13-17)33-5)27(31)35-26-18-9-11-28(2,3)36-21(18)15-23(34-6)25(16)26/h7-8,13,15H,9-12,14H2,1-6H3,(H,29,30)
• InChIKey: JJBLDGGWXWTJNZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275916
• PubChem CID: 17571869

理论计算性质

• Acid pKa: 14.592816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5834231
• LogD (pH = 7.4): 3.5834231
• Log P: 3.5834231
• 摩尔折射率: 135.361 cm^3
• 极化性: 52.36235 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