2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetic acid

• ChemBase编号: 219637
• 分子式: C22H22N2O7S
• 平均质量: 458.48428
• 单一同位素质量: 458.11477205
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nc(CC(=O)O)cs1
• Canonical SMILES: O=C(Nc1scc(n1)CC(=O)O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H22N2O7S/c1-11-6-18(28)30-20-13-4-5-22(2,3)31-14(13)8-15(19(11)20)29-9-16(25)24-21-23-12(10-32-21)7-17(26)27/h6,8,10H,4-5,7,9H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: LMCSJADYSXITRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetic acid
• IUPAC传统名: {2-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]-1,3-thiazol-4-yl}acetic acid

登记号

• PubChem SID: 164275547
• PubChem CID: 16409530

理论计算性质

• Acid pKa: 3.4610248
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1986789
• LogD (pH = 7.4): -0.15911429
• Log P: 3.2279472
• 摩尔折射率: 115.7038 cm^3
• 极化性: 43.916996 Å^3
• 极化表面积: 124.05 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