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

• ChemBase编号: 475806
• 分子式: C18H17N3O
• 平均质量: 291.34708
• 单一同位素质量: 291.13716218
• SMILES: n1c(noc1c1cnc(c2cc(ccc2)CC)cc1)C1CC1
• Canonical SMILES: CCc1cccc(c1)c1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C18H17N3O/c1-2-12-4-3-5-14(10-12)16-9-8-15(11-19-16)18-20-17(21-22-18)13-6-7-13/h3-5,8-11,13H,2,6-7H2,1H3
• InChIKey: ONRPIRVPYJBIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.80126
• LogD (pH = 7.4): 4.802507
• Log P: 4.8025227
• 摩尔折射率: 96.0488 cm^3
• 极化性: 34.13028 Å^3
• 极化表面积: 51.81 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.44
• 极化表面积: 51.81 Å^2
• 可自由旋转的化学键: 4