3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide

• ChemBase编号: 683549
• 分子式: C17H19FN4O4
• 平均质量: 362.3555632
• 单一同位素质量: 362.13903333
• SMILES: n1c(onc1CNC(=O)CCNC(=O)c1c(F)cccc1)C1OCCC1
• Canonical SMILES: O=C(NCc1noc(n1)C1CCCO1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H19FN4O4/c18-12-5-2-1-4-11(12)16(24)19-8-7-15(23)20-10-14-21-17(26-22-14)13-6-3-9-25-13/h1-2,4-5,13H,3,6-10H2,(H,19,24)(H,20,23)
• InChIKey: CYQPVMNKXWJWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}propanamide
• 别名: 2-fluoro-N-[3-oxo-3-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 11.949371
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.83694255
• LogD (pH = 7.4): 0.8369315
• Log P: 0.83694273
• 摩尔折射率: 90.6722 cm^3
• 极化性: 33.629845 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.64
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7