2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one

• ChemBase编号: 721159
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: n1c(onc1c1ncccc1)C1N(C(=O)Cc2c(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCCC1c1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H16F2N4O2/c20-13-7-6-12(14(21)11-13)10-17(26)25-9-3-5-16(25)19-23-18(24-27-19)15-4-1-2-8-22-15/h1-2,4,6-8,11,16H,3,5,9-10H2
• InChIKey: GJSPSXPQNOZCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(2,4-difluorophenyl)-1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(5-{1-[(2,4-difluorophenyl)acetyl]-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): 3.3636096
• LogD (pH = 7.4): 3.3636096
• Log P: 3.3636096
• 摩尔折射率: 104.1382 cm^3
• 极化性: 35.370316 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: 2.21
• LOG S: -3.79
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4