N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 213058
• 分子式: C25H25NO6
• 平均质量: 435.4691
• 单一同位素质量: 435.16818753
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCc1cc(c(cc1)OC)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1cc(CNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3C)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-13-12-31-23-15(3)24-18(9-17(13)23)14(2)19(25(28)32-24)10-22(27)26-11-16-6-7-20(29-4)21(8-16)30-5/h6-9,12H,10-11H2,1-5H3,(H,26,27)
• InChIKey: NUIVULBAKHFVEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164268968
• PubChem CID: 4966482

理论计算性质

• Acid pKa: 14.592951
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.614462
• LogD (pH = 7.4): 3.614462
• Log P: 3.614462
• 摩尔折射率: 119.6355 cm^3
• 极化性: 46.80556 Å^3
• 极化表面积: 87.0 Å^2
• 可自由旋转的化学键: 6
• 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