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

• ChemBase编号: 382831
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: n1c(cc(o1)CNC(=O)CCNC(=O)c1c(F)cccc1)c1cnccc1
• Canonical SMILES: O=C(NCc1onc(c1)c1cccnc1)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C19H17FN4O3/c20-16-6-2-1-5-15(16)19(26)22-9-7-18(25)23-12-14-10-17(24-27-14)13-4-3-8-21-11-13/h1-6,8,10-11H,7,9,12H2,(H,22,26)(H,23,25)
• InChIKey: BRQKSHZQZUURPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.625629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1304016
• LogD (pH = 7.4): 1.146208
• Log P: 1.1464165
• 摩尔折射率: 96.2918 cm^3
• 极化性: 37.06086 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.62
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7