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

• ChemBase编号: 537130
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(on1)CCn1c(ncc1)c1cc(c(cc1)OC)O)c1ncccc1
• Canonical SMILES: COc1ccc(cc1O)c1nccn1CCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H17N5O3/c1-26-16-6-5-13(12-15(16)25)19-21-9-11-24(19)10-7-17-22-18(23-27-17)14-4-2-3-8-20-14/h2-6,8-9,11-12,25H,7,10H2,1H3
• InChIKey: PPGROMAIBDJDRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.482912
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4128168
• LogD (pH = 7.4): 3.014761
• Log P: 3.0407977
• 摩尔折射率: 119.5925 cm^3
• 极化性: 38.153934 Å^3
• 极化表面积: 99.09 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.55
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 6