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

• ChemBase编号: 741449
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1c(onc1CCN(C(=O)c1c(NC(=O)CC)cc(cc1)Cl)C)C(C)C
• Canonical SMILES: CCC(=O)Nc1cc(Cl)ccc1C(=O)N(CCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-5-16(24)20-14-10-12(19)6-7-13(14)18(25)23(4)9-8-15-21-17(11(2)3)26-22-15/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,24)
• InChIKey: CFYNKNALLFZDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.467132
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0163918
• LogD (pH = 7.4): 4.0163884
• Log P: 4.0163918
• 摩尔折射率: 102.3054 cm^3
• 极化性: 37.51288 Å^3
• 极化表面积: 88.33 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: 1.87
• LOG S: -3.56
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7