1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 210896
• 分子式: C18H15NO3S
• 平均质量: 325.3816
• 单一同位素质量: 325.07726435
• SMILES: n1c(scc1CC(=O)c1c(cc(cc1C)O)O)c1ccccc1
• Canonical SMILES: Oc1cc(C)c(c(c1)O)C(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C18H15NO3S/c1-11-7-14(20)9-16(22)17(11)15(21)8-13-10-23-18(19-13)12-5-3-2-4-6-12/h2-7,9-10,20,22H,8H2,1H3
• InChIKey: POJUUAPLONYHKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(2,4-dihydroxy-6-methylphenyl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone

登记号

• PubChem SID: 164266806
• PubChem CID: 854584

理论计算性质

• Acid pKa: 7.9870048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.989519
• LogD (pH = 7.4): 4.891659
• Log P: 4.990937
• 摩尔折射率: 100.1237 cm^3
• 极化性: 34.679245 Å^3
• 极化表面积: 70.42 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: Rare Derivatives of Natural Compounds