(5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 794573
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(sc(nc1C)C)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1sc(nc1C)C
• InChI: InChI=1S/C14H15N3O2S/c1-9-13(20-10(2)16-9)7-17-6-5-15-14(17)12-4-3-11(8-18)19-12/h3-6,18H,7-8H2,1-2H3
• InChIKey: GDFDROWSRPCVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(dimethyl-1,3-thiazol-5-yl)methyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.705358
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0003449
• LogD (pH = 7.4): 1.085058
• Log P: 1.0862603
• 摩尔折射率: 86.7327 cm^3
• 极化性: 29.417795 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.23
• LOG S: -1.51
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4