methyl 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}acetate

• ChemBase编号: 219686
• 分子式: C23H24N2O7S
• 平均质量: 472.51086
• 单一同位素质量: 472.13042212
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nc(CC(=O)OC)cs1
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C23H24N2O7S/c1-12-7-19(28)31-21-14-5-6-23(2,3)32-15(14)9-16(20(12)21)30-10-17(26)25-22-24-13(11-33-22)8-18(27)29-4/h7,9,11H,5-6,8,10H2,1-4H3,(H,24,25,26)
• InChIKey: CKQKDBOWPMLGCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275596
• PubChem CID: 16409577

理论计算性质

• Acid pKa: 10.46351
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3738365
• LogD (pH = 7.4): 3.3734846
• Log P: 3.3738413
• 摩尔折射率: 120.4729 cm^3
• 极化性: 45.983334 Å^3
• 极化表面积: 113.05 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