2-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)-1,3-thiazol-4-yl]acetic acid

• ChemBase编号: 219767
• 分子式: C22H22N2O6S
• 平均质量: 442.48488
• 单一同位素质量: 442.11985743
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)Nc1nc(CC(=O)O)cs1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)Nc1scc(n1)CC(=O)O
• InChI: InChI=1S/C22H22N2O6S/c1-11-14-6-12-4-5-22(2,3)30-16(12)9-17(14)29-20(28)15(11)8-18(25)24-21-23-13(10-31-21)7-19(26)27/h6,9-10H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25)
• InChIKey: MSXDWIORZKIGRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)-1,3-thiazol-4-yl]acetic acid
• IUPAC传统名: [2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)-1,3-thiazol-4-yl]acetic acid

登记号

• PubChem SID: 164275677
• PubChem CID: 16409658

理论计算性质

• Acid pKa: 3.7240357
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6518348
• LogD (pH = 7.4): 0.13140665
• Log P: 3.4275124
• 摩尔折射率: 113.7795 cm^3
• 极化性: 43.189346 Å^3
• 极化表面积: 114.82 Å^2
• 可自由旋转的化学键: 5
• 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