2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

• ChemBase编号: 205269
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)NC(C(=O)O)CCCC)CCC3
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C21H25NO6/c1-3-4-8-16(20(24)25)22-18(23)11-27-17-10-9-14-13-6-5-7-15(13)21(26)28-19(14)12(17)2/h9-10,16H,3-8,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: OCTCTXWGCDTEOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid
• IUPAC传统名: 2-[2-({6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]hexanoic acid

登记号

• PubChem SID: 164261179
• PubChem CID: 3826334

理论计算性质

• Acid pKa: 3.5398593
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2146987
• LogD (pH = 7.4): -0.19507332
• Log P: 3.1680217
• 摩尔折射率: 101.5989 cm^3
• 极化性: 39.444477 Å^3
• 极化表面积: 101.93 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds