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

• ChemBase编号: 211249
• 分子式: C24H23NO6
• 平均质量: 421.44252
• 单一同位素质量: 421.15253746
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO6/c1-13-12-30-21-10-22-18(8-17(13)21)14(2)19(24(27)31-22)9-23(26)25-11-15-5-6-16(28-3)7-20(15)29-4/h5-8,10,12H,9,11H2,1-4H3,(H,25,26)
• InChIKey: NLSLGRREBHQZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267159
• PubChem CID: 4837930

理论计算性质

• Acid pKa: 14.5501175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1010404
• LogD (pH = 7.4): 3.1010404
• Log P: 3.1010404
• 摩尔折射率: 114.5943 cm^3
• 极化性: 45.0394 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