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

• ChemBase编号: 526916
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n1oc(cc1CNC(=O)CCNC(=O)c1c(F)cccc1)C(C)C
• Canonical SMILES: O=C(NCc1noc(c1)C(C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C17H20FN3O3/c1-11(2)15-9-12(21-24-15)10-20-16(22)7-8-19-17(23)13-5-3-4-6-14(13)18/h3-6,9,11H,7-8,10H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: AAGNKHYUAKOLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]propanamide
• 别名: 2-fluoro-N-(3-{[(5-isopropylisoxazol-3-yl)methyl]amino}-3-oxopropyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.846457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5795395
• LogD (pH = 7.4): 1.5795392
• Log P: 1.5795406
• 摩尔折射率: 87.4301 cm^3
• 极化性: 32.512047 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.73
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 7