1-(5-butyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 185051
• 分子式: C16H19NO3S
• 平均质量: 305.39196
• 单一同位素质量: 305.10856447
• SMILES: c1(C(=O)Cc2nc(sc2)C)c(cc(c(c1)CCCC)O)O
• Canonical SMILES: CCCCc1cc(C(=O)Cc2csc(n2)C)c(cc1O)O
• InChI: InChI=1S/C16H19NO3S/c1-3-4-5-11-6-13(16(20)8-14(11)18)15(19)7-12-9-21-10(2)17-12/h6,8-9,18,20H,3-5,7H2,1-2H3
• InChIKey: ZUBFDQVPEIEKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-butyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-(5-butyl-2,4-dihydroxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone

登记号

• PubChem SID: 164240961
• PubChem CID: 1628400

理论计算性质

• Acid pKa: 8.102657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4217234
• LogD (pH = 7.4): 4.3448577
• Log P: 4.422938
• 摩尔折射率: 83.2658 cm^3
• 极化性: 31.708347 Å^3
• 极化表面积: 70.42 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: Rare Derivatives of Natural Compounds