methyl 2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

• ChemBase编号: 220926
• 分子式: C21H18N2O6S
• 平均质量: 426.44242
• 单一同位素质量: 426.08855731
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1nc(CC(=O)OC)cs1
• Canonical SMILES: COC(=O)Cc1csc(n1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H18N2O6S/c1-10-8-28-16-7-17-14(5-13(10)16)11(2)15(20(26)29-17)6-18(24)23-21-22-12(9-30-21)4-19(25)27-3/h5,7-9H,4,6H2,1-3H3,(H,22,23,24)
• InChIKey: KQCRQPAIMMVSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate
• IUPAC传统名: methyl 2-[2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)-1,3-thiazol-4-yl]acetate

登记号

• PubChem SID: 164276836
• PubChem CID: 42507021

理论计算性质

• Acid pKa: 10.376462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2220078
• LogD (pH = 7.4): 3.2215662
• Log P: 3.2220137
• 摩尔折射率: 109.0001 cm^3
• 极化性: 42.295837 Å^3
• 极化表面积: 107.73 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