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

• ChemBase编号: 206242
• 分子式: C24H25NO6
• 平均质量: 423.4584
• 单一同位素质量: 423.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1C)oc(=O)c1c2cccc1)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C24H25NO6/c1-14-20(11-10-18-17-4-2-3-5-19(17)24(29)31-22(14)18)30-13-21(26)25-12-15-6-8-16(9-7-15)23(27)28/h2-5,10-11,15-16H,6-9,12-13H2,1H3,(H,25,26)(H,27,28)/t15-,16-
• InChIKey: TTXZRTYXXNRVMA-WKILWMFISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262152
• PubChem CID: 1807224

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3162036
• LogD (pH = 7.4): 0.5717926
• Log P: 3.5128222
• 摩尔折射率: 113.2319 cm^3
• 极化性: 44.961014 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