N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide

• ChemBase编号: 415687
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(C(=O)NCCC(=O)NCC2ON=C(C2)CC)c(F)cccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H20FN3O3/c1-2-11-9-12(23-20-11)10-19-15(21)7-8-18-16(22)13-5-3-4-6-14(13)17/h3-6,12H,2,7-10H2,1H3,(H,18,22)(H,19,21)
• InChIKey: DQUUUNVLUWFWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-3-[(2-fluorophenyl)formamido]propanamide
• 别名: N-(3-{[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}-3-oxopropyl)-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.243553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3347645
• LogD (pH = 7.4): 1.3427306
• Log P: 1.3428336
• 摩尔折射率: 82.7196 cm^3
• 极化性: 31.38816 Å^3
• 极化表面积: 79.79 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: 1.2
• LOG S: -2.57
• 极化表面积: 79.79 Å^2
• 可自由旋转的化学键: 7