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

• ChemBase编号: 854245
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: n1c(noc1C1CCCC1)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H18N4O3/c21-10-12-5-6-13(22-12)15-17-7-8-20(15)9-14-18-16(23-19-14)11-3-1-2-4-11/h5-8,11,21H,1-4,9-10H2
• InChIKey: AMDZAJFGYLIIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[(5-cyclopentyl-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): 1.9753704
• LogD (pH = 7.4): 2.0538204
• Log P: 2.054934
• 摩尔折射率: 93.8767 cm^3
• 极化性: 31.655994 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: 0.3
• LOG S: -3.06
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 5