5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-(3,4,5-trimethoxyphenyl)pyridine

• ChemBase编号: 681199
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: n1c(onc1C(C)C)c1cnc(c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C19H21N3O4/c1-11(2)18-21-19(26-22-18)12-6-7-14(20-10-12)13-8-15(23-3)17(25-5)16(9-13)24-4/h6-11H,1-5H3
• InChIKey: WFPNZUPTVXLKRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-2-(3,4,5-trimethoxyphenyl)pyridine
• IUPAC传统名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-(3,4,5-trimethoxyphenyl)pyridine
• 别名: 5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-(3,4,5-trimethoxyphenyl)pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7635732
• LogD (pH = 7.4): 3.7646449
• Log P: 3.7646585
• 摩尔折射率: 107.5984 cm^3
• 极化性: 38.77051 Å^3
• 极化表面积: 79.5 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: 0
• Log P: 2.6
• LOG S: -4.01
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 6