(1r,4r)-4-[(2-{[4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}acetamido)methyl]cyclohexane-1-carboxylic acid

• ChemBase编号: 206961
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c1(c2c(oc(=O)c1)cc(OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C26H27NO7/c1-32-19-8-6-17(7-9-19)22-13-25(29)34-23-12-20(10-11-21(22)23)33-15-24(28)27-14-16-2-4-18(5-3-16)26(30)31/h6-13,16,18H,2-5,14-15H2,1H3,(H,27,28)(H,30,31)/t16-,18-
• InChIKey: ZMGPMCNHOUGQGK-SAABIXHNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262871
• PubChem CID: 1777678

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9363418
• LogD (pH = 7.4): 0.1919307
• Log P: 3.1329603
• 摩尔折射率: 132.8161 cm^3
• 极化性: 47.922646 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 8
• 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