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

• ChemBase编号: 207328
• 分子式: C23H23NO6
• 平均质量: 409.43182
• 单一同位素质量: 409.15253746
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)c1c2cccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H23NO6/c25-21(24-12-14-5-7-15(8-6-14)22(26)27)13-29-16-9-10-18-17-3-1-2-4-19(17)23(28)30-20(18)11-16/h1-4,9-11,14-15H,5-8,12-13H2,(H,24,25)(H,26,27)/t14-,15-
• InChIKey: XHVFBECDJUGMAD-SHTZXODSSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263238
• PubChem CID: 1779399

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8027823
• LogD (pH = 7.4): 0.05837121
• Log P: 2.9994006
• 摩尔折射率: 108.1907 cm^3
• 极化性: 43.196888 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