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

• ChemBase编号: 483610
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c1(n(c2cc(c3nc(no3)CC)ccc2)ccn1)c1oc(cc1)CO
• Canonical SMILES: CCc1noc(n1)c1cccc(c1)n1ccnc1c1ccc(o1)CO
• InChI: InChI=1S/C18H16N4O3/c1-2-16-20-18(25-21-16)12-4-3-5-13(10-12)22-9-8-19-17(22)15-7-6-14(11-23)24-15/h3-10,23H,2,11H2,1H3
• InChIKey: ZWDPMCMBLYHFMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.62
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.3

JChem

• 摩尔折射率: 123.1613 cm^3
• 极化性: 36.00457 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
• Acid pKa: 13.701248
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9135208
• LogD (pH = 7.4): 2.9583135
• Log P: 2.9589205