4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate

• ChemBase编号: 182129
• 分子式: C24H20N2O7S
• 平均质量: 480.4898
• 单一同位素质量: 480.09912199
• SMILES: c1(c2ncc(s2)C)c(=O)c2c(oc1)cc(OC(C(=O)Oc1ccc([N+](=O)[O-])cc1)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)Oc1ccc(cc1)[N+](=O)[O-])C)occ(c2=O)c1ncc(s1)C
• InChI: InChI=1S/C24H20N2O7S/c1-4-15-9-18-21(31-12-19(22(18)27)23-25-11-13(2)34-23)10-20(15)32-14(3)24(28)33-17-7-5-16(6-8-17)26(29)30/h5-12,14H,4H2,1-3H3
• InChIKey: MSFRHGREFGBBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanoate
• IUPAC传统名: 4-nitrophenyl 2-{[6-ethyl-3-(5-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanoate

登记号

• PubChem SID: 164238039
• PubChem CID: 45490402

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.610667
• LogD (pH = 7.4): 5.6106696
• Log P: 5.61067
• 摩尔折射率: 124.0374 cm^3
• 极化性: 46.92497 Å^3
• 极化表面积: 120.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds