N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase编号: 694883
• 分子式: C16H20ClN5O2
• 平均质量: 349.8153
• 单一同位素质量: 349.13055259
• SMILES: c1(C(=O)Nc2c(N3CCN(CC3)CC)c(Cl)ccc2)nonc1C
• Canonical SMILES: CCN1CCN(CC1)c1c(Cl)cccc1NC(=O)c1nonc1C
• InChI: InChI=1S/C16H20ClN5O2/c1-3-21-7-9-22(10-8-21)15-12(17)5-4-6-13(15)18-16(23)14-11(2)19-24-20-14/h4-6H,3,7-10H2,1-2H3,(H,18,23)
• InChIKey: CRVAWKVPXNMUBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• IUPAC传统名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• 别名: N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.555148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5754977
• LogD (pH = 7.4): 1.938094
• Log P: 2.0872126
• 摩尔折射率: 96.2137 cm^3
• 极化性: 34.75371 Å^3
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.1
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 4