3-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 344146
• 分子式: C19H17ClN4O3
• 平均质量: 384.81628
• 单一同位素质量: 384.0989181
• SMILES: c1(nc(no1)CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C(=O)N
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1noc(n1)C(=O)N
• InChI: InChI=1S/C19H17ClN4O3/c20-14-8-4-7-13(9-14)15(12-5-2-1-3-6-12)10-17(25)22-11-16-23-19(18(21)26)27-24-16/h1-9,15H,10-11H2,(H2,21,26)(H,22,25)
• InChIKey: LLCVFAMNKRQLRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[3-(3-chlorophenyl)-3-phenylpropanamido]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-({[3-(3-chlorophenyl)-3-phenylpropanoyl]amino}methyl)-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.102168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7011733
• LogD (pH = 7.4): 2.701116
• Log P: 2.701174
• 摩尔折射率: 101.4289 cm^3
• 极化性: 37.9727 Å^3
• 极化表面积: 111.11 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: 2
• Log P: 2.01
• LOG S: -3.72
• 极化表面积: 111.11 Å^2
• 可自由旋转的化学键: 7