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

• ChemBase编号: 219277
• 分子式: C23H26N2O5S
• 平均质量: 442.52794
• 单一同位素质量: 442.15624294
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nc(cs1)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1scc(n1)C)c(=O)o2
• InChI: InChI=1S/C23H26N2O5S/c1-12-11-31-22(24-12)25-18(26)7-6-14-13(2)19-17(28-5)10-16-15(20(19)29-21(14)27)8-9-23(3,4)30-16/h10-11H,6-9H2,1-5H3,(H,24,25,26)
• InChIKey: VJKSBPXTLGZOSI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275187
• PubChem CID: 16409190

理论计算性质

• Acid pKa: 10.780517
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8221786
• LogD (pH = 7.4): 3.8220096
• Log P: 3.8221815
• 摩尔折射率: 118.4996 cm^3
• 极化性: 45.051476 Å^3
• 极化表面积: 86.75 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