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

• ChemBase编号: 435995
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(C(=O)NCCC(=O)N(C(c2nocc2)C)C)c(F)cccc1
• Canonical SMILES: O=C(N(C(c1ccon1)C)C)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H18FN3O3/c1-11(14-8-10-23-19-14)20(2)15(21)7-9-18-16(22)12-5-3-4-6-13(12)17/h3-6,8,10-11H,7,9H2,1-2H3,(H,18,22)
• InChIKey: FYRWDHIDNBENLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2849241
• LogD (pH = 7.4): 1.2849238
• Log P: 1.2849243
• 摩尔折射率: 82.6754 cm^3
• 极化性: 30.760143 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.04
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6