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

• ChemBase编号: 587257
• 分子式: C22H19N3O4
• 平均质量: 389.40396
• 单一同位素质量: 389.1375561
• SMILES: n1c(c2c(c(OC)ccc2)OC)noc1c1cnc(c2cc(CO)ccc2)cc1
• Canonical SMILES: OCc1cccc(c1)c1ccc(cn1)c1onc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C22H19N3O4/c1-27-19-8-4-7-17(20(19)28-2)21-24-22(29-25-21)16-9-10-18(23-12-16)15-6-3-5-14(11-15)13-26/h3-12,26H,13H2,1-2H3
• InChIKey: NJRMJHFCZKKQAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.905521
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8564186
• LogD (pH = 7.4): 3.857604
• Log P: 3.8576193
• 摩尔折射率: 129.5364 cm^3
• 极化性: 43.55779 Å^3
• 极化表面积: 90.5 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: 3.49
• LOG S: -5.02
• 极化表面积: 90.5 Å^2
• 可自由旋转的化学键: 6