1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 489895
• 分子式: C17H20ClN3O2
• 平均质量: 333.8126
• 单一同位素质量: 333.12440458
• SMILES: c1(nc(c(o1)C)CN1CC(C(=O)N)CCC1)c1c(Cl)cccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C17H20ClN3O2/c1-11-15(10-21-8-4-5-12(9-21)16(19)22)20-17(23-11)13-6-2-3-7-14(13)18/h2-3,6-7,12H,4-5,8-10H2,1H3,(H2,19,22)
• InChIKey: NCSSCIBSCOCRLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.551671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.27077582
• LogD (pH = 7.4): 1.4924467
• Log P: 2.1884575
• 摩尔折射率: 99.8941 cm^3
• 极化性: 35.13364 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 4