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

• ChemBase编号: 201558
• 分子式: C22H27NO6
• 平均质量: 401.45288
• 单一同位素质量: 401.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(C(=O)NC(C(=O)O)CCCC)C)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C
• InChI: InChI=1S/C22H27NO6/c1-4-5-9-16(21(25)26)23-20(24)13(3)28-17-10-12(2)11-18-19(17)14-7-6-8-15(14)22(27)29-18/h10-11,13,16H,4-9H2,1-3H3,(H,23,24)(H,25,26)
• InChIKey: WTWUMCLAIXHOQK-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)propanamido]hexanoic acid
• IUPAC传统名: 2-[2-({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)propanamido]hexanoic acid

登记号

• PubChem SID: 164257468
• PubChem CID: 4295527

理论计算性质

• Acid pKa: 3.3922346
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.641788
• LogD (pH = 7.4): 0.3319198
• Log P: 3.736786
• 摩尔折射率: 106.0928 cm^3
• 极化性: 41.277256 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