N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide

• ChemBase编号: 198374
• 分子式: C23H21NO6
• 平均质量: 407.41594
• 单一同位素质量: 407.1368874
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)Nc1cc2c(OCCO2)cc1)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C23H21NO6/c1-13-9-19(22-15-3-2-4-16(15)23(26)30-20(22)10-13)29-12-21(25)24-14-5-6-17-18(11-14)28-8-7-27-17/h5-6,9-11H,2-4,7-8,12H2,1H3,(H,24,25)
• InChIKey: MQULXHUFCCJYSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamide

登记号

• PubChem SID: 164254284
• PubChem CID: 1802191

理论计算性质

• Acid pKa: 12.604915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2403152
• LogD (pH = 7.4): 3.2403126
• Log P: 3.2403154
• 摩尔折射率: 109.8102 cm^3
• 极化性: 41.750187 Å^3
• 极化表面积: 83.09 Å^2
• 可自由旋转的化学键: 4
• 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