2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase编号: 220455
• 分子式: C21H22N2O5S
• 平均质量: 414.47478
• 单一同位素质量: 414.12494281
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1nccs1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1nccs1)c(=O)o2
• InChI: InChI=1S/C21H22N2O5S/c1-11-13(9-16(24)23-20-22-7-8-29-20)19(25)27-18-12-5-6-21(2,3)28-14(12)10-15(26-4)17(11)18/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,24)
• InChIKey: VWBJRTRFNMCKAY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276365
• PubChem CID: 17572260

理论计算性质

• Acid pKa: 10.344237
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2462356
• LogD (pH = 7.4): 3.2457595
• Log P: 3.2462425
• 摩尔折射率: 109.3071 cm^3
• 极化性: 41.468094 Å^3
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 4
• 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