[4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)phenyl]methanol

• ChemBase编号: 389013
• 分子式: C21H16ClN3O2
• 平均质量: 377.82364
• 单一同位素质量: 377.09310445
• SMILES: n1c(onc1Cc1ccc(Cl)cc1)c1cnc(c2ccc(cc2)CO)cc1
• Canonical SMILES: OCc1ccc(cc1)c1ccc(cn1)c1onc(n1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C21H16ClN3O2/c22-18-8-3-14(4-9-18)11-20-24-21(27-25-20)17-7-10-19(23-12-17)16-5-1-15(13-26)2-6-16/h1-10,12,26H,11,13H2
• InChIKey: QBFPMPVAODSMMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)phenyl]methanol
• IUPAC传统名: [4-(5-{3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}pyridin-2-yl)phenyl]methanol
• 别名: (4-{5-[3-(4-chlorobenzyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.94316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.775497
• LogD (pH = 7.4): 4.7767377
• Log P: 4.7767534
• 摩尔折射率: 115.35 cm^3
• 极化性: 41.443264 Å^3
• 极化表面积: 72.04 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -5.26
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5