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

• ChemBase编号: 205468
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OCC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C23H29NO6/c1-2-3-4-17-11-22(26)30-20-12-18(9-10-19(17)20)29-14-21(25)24-13-15-5-7-16(8-6-15)23(27)28/h9-12,15-16H,2-8,13-14H2,1H3,(H,24,25)(H,27,28)/t15-,16-
• InChIKey: AACYBGHKLHTHHO-WKILWMFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261378
• PubChem CID: 1773387

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.293915
• LogD (pH = 7.4): 0.549504
• Log P: 3.4905336
• 摩尔折射率: 110.8852 cm^3
• 极化性: 43.184326 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 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