2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 210863
• 分子式: C25H21ClN2O7
• 平均质量: 496.89644
• 单一同位素质量: 496.1037287
• SMILES: c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
• InChI: InChI=1S/C25H21ClN2O7/c26-18-8-17-14-2-1-3-15(14)25(33)35-21(17)9-22(18)34-11-23(30)28-20(24(31)32)6-12-10-27-19-5-4-13(29)7-16(12)19/h4-5,7-10,20,27,29H,1-3,6,11H2,(H,28,30)(H,31,32)
• InChIKey: JVOGWCJAKHSWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-[2-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266773
• PubChem CID: 4837123

理论计算性质

• Acid pKa: 3.3635836
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1761158
• LogD (pH = 7.4): -0.11633372
• Log P: 3.2985082
• 摩尔折射率: 125.3229 cm^3
• 极化性: 49.444733 Å^3
• 极化表面积: 137.95 Å^2
• 可自由旋转的化学键: 7
• 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