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

• ChemBase编号: 435176
• 分子式: C14H15N3O2S
• 平均质量: 289.3528
• 单一同位素质量: 289.08849774
• SMILES: c1(c2oc(cc2)CO)n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: OCc1ccc(o1)c1nccn1CCc1scnc1C
• InChI: InChI=1S/C14H15N3O2S/c1-10-13(20-9-16-10)4-6-17-7-5-15-14(17)12-3-2-11(8-18)19-12/h2-3,5,7,9,18H,4,6,8H2,1H3
• InChIKey: OPNZIDWYOOZUFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1629446
• LogD (pH = 7.4): 1.2505949
• Log P: 1.2518568
• 摩尔折射率: 87.1574 cm^3
• 极化性: 29.419914 Å^3
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.02
• LOG S: -1.29
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 5