4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide

• ChemBase编号: 483583
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: c1(C(=O)N(Cc2nc(on2)CC)C)c(NC(=O)CC)cc(cc1)Cl
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(Cc1noc(n1)CC)C
• InChI: InChI=1S/C16H19ClN4O3/c1-4-14(22)18-12-8-10(17)6-7-11(12)16(23)21(3)9-13-19-15(5-2)24-20-13/h6-8H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: IXYINOYEPJPUJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide
• IUPAC传统名: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-propanamidobenzamide
• 别名: 4-chloro-N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(propionylamino)benzamide

理论计算性质

JChem

• Acid pKa: 12.465619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.28895
• LogD (pH = 7.4): 3.2889464
• Log P: 3.2889502
• 摩尔折射率: 93.0315 cm^3
• 极化性: 33.857254 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.29
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6