2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid

• ChemBase编号: 192202
• 分子式: C21H25NO6
• 平均质量: 387.4263
• 单一同位素质量: 387.16818753
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)NC(C(=O)O)CCCC)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCc1c(=O)o2
• InChI: InChI=1S/C21H25NO6/c1-3-4-8-15(20(24)25)22-18(23)11-27-16-9-12(2)10-17-19(16)13-6-5-7-14(13)21(26)28-17/h9-10,15H,3-8,11H2,1-2H3,(H,22,23)(H,24,25)
• InChIKey: FTGIVXSPVFBEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid
• IUPAC传统名: 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)acetamido]hexanoic acid

登记号

• PubChem SID: 164248112
• PubChem CID: 4264030

理论计算性质

• Acid pKa: 3.3229067
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0069264
• LogD (pH = 7.4): -0.2531266
• Log P: 3.1680217
• 摩尔折射率: 101.5989 cm^3
• 极化性: 39.444546 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

• 分类: Derivatives & analogs of Natural Compounds