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

• ChemBase编号: 180868
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)NCC1CCC(C(=O)O)CC1)C)cc3)CCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCC1)C)NCC1CCC(CC1)C(=O)O
• InChI: InChI=1S/C23H27NO6/c1-13(21(25)24-12-14-5-7-15(8-6-14)22(26)27)29-16-9-10-18-17-3-2-4-19(17)23(28)30-20(18)11-16/h9-11,13-15H,2-8,12H2,1H3,(H,24,25)(H,26,27)
• InChIKey: CIPDGAJKNINTBP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236778
• PubChem CID: 3739544

理论计算性质

• Acid pKa: 4.1866508
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7706575
• LogD (pH = 7.4): 0.059489843
• Log P: 3.101985
• 摩尔折射率: 108.732 cm^3
• 极化性: 42.465637 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