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

• ChemBase编号: 414403
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: n1c(noc1c1ccccc1)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N4O3/c22-11-13-6-7-14(23-13)16-18-8-9-21(16)10-15-19-17(24-20-15)12-4-2-1-3-5-12/h1-9,22H,10-11H2
• InChIKey: CKWJNYVODVHULJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7051525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2630348
• LogD (pH = 7.4): 2.3414843
• Log P: 2.3425982
• 摩尔折射率: 107.9364 cm^3
• 极化性: 33.49364 Å^3
• 极化表面积: 90.11 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.4
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5