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

• ChemBase编号: 759053
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCOc1nonc1C)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCOc2nonc2C)cnc1c1ccccc1
• InChI: InChI=1S/C19H18N4O4/c1-13-19(22-27-21-13)25-10-9-23-12-20-17(14-5-3-2-4-6-14)18(23)16-8-7-15(11-24)26-16/h2-8,12,24H,9-11H2,1H3
• InChIKey: BKEVLISTSWTWDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743728
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8034106
• LogD (pH = 7.4): 1.8497436
• Log P: 1.8503746
• 摩尔折射率: 98.5995 cm^3
• 极化性: 39.11576 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.5
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 7