2-chloro-6-methoxy-4-(1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)phenol

• ChemBase编号: 721211
• 分子式: C18H14ClN5O3
• 平均质量: 383.78846
• 单一同位素质量: 383.07851701
• SMILES: n1c(noc1Cn1c(c2cc(c(c(c2)OC)O)Cl)ncc1)c1cnccc1
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H14ClN5O3/c1-26-14-8-12(7-13(19)16(14)25)18-21-5-6-24(18)10-15-22-17(23-27-15)11-3-2-4-20-9-11/h2-9,25H,10H2,1H3
• InChIKey: VLHGZIGWHTVSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-(1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-(1-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}imidazol-2-yl)phenol
• 别名: 2-chloro-6-methoxy-4-{1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.227344
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4448886
• LogD (pH = 7.4): 2.942263
• Log P: 3.0270925
• 摩尔折射率: 120.0699 cm^3
• 极化性: 38.306854 Å^3
• 极化表面积: 99.09 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: 7
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.74
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5