methyl 4-[({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)methyl]benzoate

• ChemBase编号: 330064
• 分子式: C20H19FN2O4
• 平均质量: 370.3742632
• 单一同位素质量: 370.13288532
• SMILES: C1(ON=C(C1)Cc1ccc(F)cc1)C(=O)NCc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1ON=C(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H19FN2O4/c1-26-20(25)15-6-2-14(3-7-15)12-22-19(24)18-11-17(23-27-18)10-13-4-8-16(21)9-5-13/h2-9,18H,10-12H2,1H3,(H,22,24)
• InChIKey: INVHELWZSCXIMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)methyl]benzoate
• IUPAC传统名: methyl 4-[({3-[(4-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}formamido)methyl]benzoate
• 别名: methyl 4-[({[3-(4-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]carbonyl}amino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.050428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.242208
• LogD (pH = 7.4): 3.243707
• Log P: 3.243727
• 摩尔折射率: 96.7641 cm^3
• 极化性: 36.99489 Å^3
• 极化表面积: 76.99 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: 1
• Log P: 3.75
• LOG S: -4.54
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 6