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

• ChemBase编号: 196620
• 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)CCC(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-14-13-31-21-11-22-19(10-18(14)21)15(2)17(25(28)32-22)6-8-24(27)26-12-16-5-7-20(29-3)23(9-16)30-4/h5,7,9-11,13H,6,8,12H2,1-4H3,(H,26,27)
• InChIKey: KSGPKSKWCYQRGH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252530
• PubChem CID: 1749267

理论计算性质

• Acid pKa: 14.836765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5456088
• LogD (pH = 7.4): 3.545609
• Log P: 3.545609
• 摩尔折射率: 119.1953 cm^3
• 极化性: 46.88082 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