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

• ChemBase编号: 205295
• 分子式: C27H29NO7
• 平均质量: 479.52166
• 单一同位素质量: 479.19440227
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C27H29NO7/c1-16-23(34-15-24(29)28-14-17-3-5-19(6-4-17)27(31)32)12-11-21-22(13-25(30)35-26(16)21)18-7-9-20(33-2)10-8-18/h7-13,17,19H,3-6,14-15H2,1-2H3,(H,28,29)(H,31,32)/t17-,19-
• InChIKey: SYEOCUOTXUJMEV-UAPYVXQJSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261205
• PubChem CID: 1772618

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.449763
• LogD (pH = 7.4): 0.70535207
• Log P: 3.6463816
• 摩尔折射率: 137.8573 cm^3
• 极化性: 49.684772 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