4-{[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 202009
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12c(c(cc(=O)o1)CC(=O)NCC1CC[C@H](C(=O)O)CC1)ccc(c2C)OC
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)cc2CC(=O)NCC1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C21H25NO6/c1-12-17(27-2)8-7-16-15(10-19(24)28-20(12)16)9-18(23)22-11-13-3-5-14(6-4-13)21(25)26/h7-8,10,13-14H,3-6,9,11H2,1-2H3,(H,22,23)(H,25,26)/t13?,14-
• InChIKey: QBTUAXVTKIGPIW-XPIONCDUSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(7-methoxy-8-methyl-2-oxo-2H-chromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: 4-{[2-(7-methoxy-8-methyl-2-oxochromen-4-yl)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164257919
• PubChem CID: 1762802

理论计算性质

• Acid pKa: 4.4689426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.248251
• LogD (pH = 7.4): -0.517332
• Log P: 2.3165925
• 摩尔折射率: 102.3052 cm^3
• 极化性: 39.44492 Å^3
• 极化表面积: 101.93 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