4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 207890
• 分子式: C25H27NO7
• 平均质量: 453.48438
• 单一同位素质量: 453.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1CCC(C(=O)O)CC1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2ccc(c1C)OCC(=O)NC[C@@H]1CCC(CC1)C(=O)O
• InChI: InChI=1S/C25H27NO7/c1-14-21(32-13-22(27)26-12-15-3-5-16(6-4-15)24(28)29)10-9-19-18-8-7-17(31-2)11-20(18)25(30)33-23(14)19/h7-11,15-16H,3-6,12-13H2,1-2H3,(H,26,27)(H,28,29)/t15-,16?
• InChIKey: LEDSOKMXRZMUEW-JGIIQEAISA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-({8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[2-({8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164263800
• PubChem CID: 1781720

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1585324
• LogD (pH = 7.4): 0.41412133
• Log P: 3.355151
• 摩尔折射率: 119.6951 cm^3
• 极化性: 47.490334 Å^3
• 极化表面积: 111.16 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