2-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

• ChemBase编号: 210200
• 分子式: C25H23ClN2O7
• 平均质量: 498.91232
• 单一同位素质量: 498.11937877
• SMILES: c1(c2c(oc(=O)c1C)cc(OC(C(=O)NC(C(=O)O)Cc1c3c([nH]c1)ccc(c3)O)C)c(c2)Cl)C
• Canonical SMILES: O=C(C(Oc1cc2oc(=O)c(c(c2cc1Cl)C)C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
• InChI: InChI=1S/C25H23ClN2O7/c1-11-12(2)25(33)35-21-9-22(18(26)8-16(11)21)34-13(3)23(30)28-20(24(31)32)6-14-10-27-19-5-4-15(29)7-17(14)19/h4-5,7-10,13,20,27,29H,6H2,1-3H3,(H,28,30)(H,31,32)
• InChIKey: LXRUOIZEFNBILZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(6-chloro-3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
• IUPAC传统名: 2-{2-[(6-chloro-3,4-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164266110
• PubChem CID: 4836377

理论计算性质

• Acid pKa: 3.4333208
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.8307143
• LogD (pH = 7.4): 0.48917478
• Log P: 3.8864298
• 摩尔折射率: 127.018 cm^3
• 极化性: 50.161823 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