N-(3,5-dimethoxyphenyl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 196858
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1cc(cc(c1)OC)OC)C
• Canonical SMILES: COc1cc(NC(=O)COc2cc(C)cc3c2c2CCCc2c(=O)o3)cc(c1)OC
• InChI: InChI=1S/C23H23NO6/c1-13-7-19(22-17-5-4-6-18(17)23(26)30-20(22)8-13)29-12-21(25)24-14-9-15(27-2)11-16(10-14)28-3/h7-11H,4-6,12H2,1-3H3,(H,24,25)
• InChIKey: KXWCDQISKNCPKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164252768
• PubChem CID: 1749783

理论计算性质

• Acid pKa: 12.236744
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4118402
• LogD (pH = 7.4): 3.4118342
• Log P: 3.4118402
• 摩尔折射率: 111.7792 cm^3
• 极化性: 42.469967 Å^3
• 极化表面积: 83.09 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