N-(2-chloro-6-methylphenyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

• ChemBase编号: 678803
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: c1(nc(no1)CCOC)C1N(C(=O)Nc2c(Cl)cccc2C)CCCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCCN1C(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-12-6-5-7-13(19)16(12)21-18(24)23-10-4-3-8-14(23)17-20-15(22-26-17)9-11-25-2/h5-7,14H,3-4,8-11H2,1-2H3,(H,21,24)
• InChIKey: MRCMXSXDEDBPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloro-6-methylphenyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloro-6-methylphenyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide
• 别名: N-(2-chloro-6-methylphenyl)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.099022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7238874
• LogD (pH = 7.4): 3.7238793
• Log P: 3.7238877
• 摩尔折射率: 101.4573 cm^3
• 极化性: 37.54884 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5