2-(3-chloro-4-methoxyphenyl)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridine

• ChemBase编号: 315647
• 分子式: C17H14ClN3O2
• 平均质量: 327.76496
• 单一同位素质量: 327.07745438
• SMILES: n1c(noc1c1cnc(c2cc(c(cc2)OC)Cl)cc1)C1CC1
• Canonical SMILES: COc1ccc(cc1Cl)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H14ClN3O2/c1-22-15-7-5-11(8-13(15)18)14-6-4-12(9-19-14)17-20-16(21-23-17)10-2-3-10/h4-10H,2-3H2,1H3
• InChIKey: MNWXDLVOZWZTAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-methoxyphenyl)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridine
• IUPAC传统名: 2-(3-chloro-4-methoxyphenyl)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridine
• 别名: 2-(3-chloro-4-methoxyphenyl)-5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.24918
• LogD (pH = 7.4): 4.250563
• Log P: 4.250581
• 摩尔折射率: 97.6746 cm^3
• 极化性: 34.88641 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4