2-{1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]azetidin-3-yl}pyridine

• ChemBase编号: 384332
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N2CC(C2)c2ncccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1noc(n1)C1CC1)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C20H18N4O2/c25-20(24-11-16(12-24)17-3-1-2-10-21-17)15-8-4-13(5-9-15)18-22-19(26-23-18)14-6-7-14/h1-5,8-10,14,16H,6-7,11-12H2
• InChIKey: XKBQWNSKRMORLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]azetidin-3-yl}pyridine
• 别名: 2-{1-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoyl]azetidin-3-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9242604
• LogD (pH = 7.4): 2.956995
• Log P: 2.95743
• 摩尔折射率: 107.5177 cm^3
• 极化性: 36.756416 Å^3
• 极化表面积: 72.12 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: 1.33
• LOG S: -1.56
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4