3-(4-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide

• ChemBase编号: 665444
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: n1c(onc1CNC(=O)CC(c1ccc(cc1)Cl)c1ccccc1)C1CC1
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1noc(n1)C1CC1
• InChI: InChI=1S/C21H20ClN3O2/c22-17-10-8-15(9-11-17)18(14-4-2-1-3-5-14)12-20(26)23-13-19-24-21(27-25-19)16-6-7-16/h1-5,8-11,16,18H,6-7,12-13H2,(H,23,26)
• InChIKey: IFCNCIOSWRPBNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide
• IUPAC传统名: 3-(4-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide
• 别名: 3-(4-chlorophenyl)-N-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.334539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.452313
• LogD (pH = 7.4): 4.4523087
• Log P: 4.4523134
• 摩尔折射率: 104.7132 cm^3
• 极化性: 39.784992 Å^3
• 极化表面积: 68.02 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.44
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 7