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

• ChemBase编号: 637153
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: n1c(noc1C)c1ccc(Cn2c(c3oc(cc3)CO)ncc2)cc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C18H16N4O3/c1-12-20-17(21-25-12)14-4-2-13(3-5-14)10-22-9-8-19-18(22)16-7-6-15(11-23)24-16/h2-9,23H,10-11H2,1H3
• InChIKey: XVRWJAJUAOKMTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3006933
• LogD (pH = 7.4): 2.38304
• Log P: 2.3842154
• 摩尔折射率: 113.1759 cm^3
• 极化性: 35.250366 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: 0.95
• LOG S: -2.46
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5