N-(4-chloro-3-methylphenyl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide

• ChemBase编号: 790661
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(onc1CNCC(=O)Nc1cc(c(cc1)Cl)C)C1OCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CNCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C16H19ClN4O3/c1-10-7-11(4-5-12(10)17)19-15(22)9-18-8-14-20-16(24-21-14)13-3-2-6-23-13/h4-5,7,13,18H,2-3,6,8-9H2,1H3,(H,19,22)
• InChIKey: QPYJKONEUSVYEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-({[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide
• 别名: N-(4-chloro-3-methylphenyl)-2-({[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}amino)acetamide

理论计算性质

JChem

• Acid pKa: 13.475012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.079732
• LogD (pH = 7.4): 2.3888083
• Log P: 2.394594
• 摩尔折射率: 91.8211 cm^3
• 极化性: 34.320282 Å^3
• 极化表面积: 89.28 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -2.81
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6