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

• ChemBase编号: 529636
• 分子式: C12H13N5O4
• 平均质量: 291.26272
• 单一同位素质量: 291.09675392
• SMILES: c1(nnn(c1)CCOc1nonc1C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCOc1nonc1C
• InChI: InChI=1S/C12H13N5O4/c1-8-12(15-21-14-8)19-5-4-17-6-10(13-16-17)11-3-2-9(7-18)20-11/h2-3,6,18H,4-5,7H2,1H3
• InChIKey: PAWWZBKSIFCZMB-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}-1H-1,2,3-triazol-4-yl)furan-2-yl]methanol
• IUPAC传统名: [5-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1,2,3-triazol-4-yl)furan-2-yl]methanol
• 别名: [5-(1-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-1,2,3-triazol-4-yl)-2-furyl]methanol

理论计算性质

JChem

• Acid pKa: 13.679266
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22492598
• LogD (pH = 7.4): 0.22492607
• Log P: 0.22492631
• 摩尔折射率: 82.9947 cm^3
• 极化性: 27.431616 Å^3
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.53
• 极化表面积: 112.23 Å^2
• 可自由旋转的化学键: 6