(5-{1-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 756473
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: n1(c(c2oc(cc2)CO)ncc1)C(c1nc(sc1)C)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1C(c1csc(n1)C)C
• InChI: InChI=1S/C14H15N3O2S/c1-9(12-8-20-10(2)16-12)17-6-5-15-14(17)13-4-3-11(7-18)19-13/h3-6,8-9,18H,7H2,1-2H3
• InChIKey: VZPVPYXBKLHLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.70497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3958565
• LogD (pH = 7.4): 1.4716135
• Log P: 1.4726869
• 摩尔折射率: 86.3288 cm^3
• 极化性: 29.494509 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: 0.12
• LOG S: -1.41
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 4