2-{5-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 822004
• 分子式: C18H14F2N4O2
• 平均质量: 356.3261664
• 单一同位素质量: 356.10848215
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)c2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccn1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N4O2/c19-12-7-6-11(10-13(12)20)18(25)24-9-3-5-15(24)17-22-16(23-26-17)14-4-1-2-8-21-14/h1-2,4,6-8,10,15H,3,5,9H2
• InChIKey: LIDJOFJRFFHJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[1-(3,4-difluorobenzoyl)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}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: 33.33992 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: 1.4
• LOG S: -2.99
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 3