N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 211238
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-14-13-31-21-12-22-18(10-17(14)21)15(2)19(25(28)32-22)11-24(27)26-8-7-16-5-6-20(29-3)23(9-16)30-4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,26,27)
• InChIKey: KDEYRTCQFYWDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164267148
• PubChem CID: 4837904

理论计算性质

• Acid pKa: 14.680876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3897016
• LogD (pH = 7.4): 3.3897016
• Log P: 3.3897016
• 摩尔折射率: 119.3493 cm^3
• 极化性: 46.88275 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 7
• 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