3,5-difluoro-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine

• ChemBase编号: 496908
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2ncc(cc2F)F)CCC1
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H14F2N4O2/c19-12-9-13(20)15(21-10-12)18(25)24-8-4-7-14(24)17-22-16(23-26-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,14H,4,7-8H2
• InChIKey: QZKYRDYZPBGIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-difluoro-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• IUPAC传统名: 3,5-difluoro-2-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyridine
• 别名: 3,5-difluoro-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2871218
• LogD (pH = 7.4): 3.2871218
• Log P: 3.2871218
• 摩尔折射率: 100.0868 cm^3
• 极化性: 33.33843 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.07
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3