N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 596228
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(noc(c1)CNC(=O)C(N1CCCC1)c1cnccc1)c1c(F)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O2/c22-18-8-2-1-7-17(18)19-12-16(28-25-19)14-24-21(27)20(26-10-3-4-11-26)15-6-5-9-23-13-15/h1-2,5-9,12-13,20H,3-4,10-11,14H2,(H,24,27)
• InChIKey: DQKSIRKYGHXGOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[3-(2-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-{[3-(2-fluorophenyl)-5-isoxazolyl]methyl}-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.305656
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1134465
• LogD (pH = 7.4): 2.3046885
• Log P: 2.394238
• 摩尔折射率: 103.4463 cm^3
• 极化性: 40.50693 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.06
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6