N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 331013
• 分子式: C17H19ClN2O3
• 平均质量: 334.79736
• 单一同位素质量: 334.10842016
• SMILES: c1(cc(no1)CNC(=O)C1(COC)CCC1)c1c(Cl)cccc1
• Canonical SMILES: COCC1(CCC1)C(=O)NCc1noc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN2O3/c1-22-11-17(7-4-8-17)16(21)19-10-12-9-15(23-20-12)13-5-2-3-6-14(13)18/h2-3,5-6,9H,4,7-8,10-11H2,1H3,(H,19,21)
• InChIKey: LZAFIJZOYUTQTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-{[5-(2-chlorophenyl)-1,2-oxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-{[5-(2-chlorophenyl)isoxazol-3-yl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.028895
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6778834
• LogD (pH = 7.4): 2.677883
• Log P: 2.6778839
• 摩尔折射率: 87.7406 cm^3
• 极化性: 35.05607 Å^3
• 极化表面积: 64.36 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: 2.6
• LOG S: -3.86
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6