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

• ChemBase编号: 829199
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(nc(no1)CN1CC(c2ccc(cc2)Cl)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-17-14(21)15-18-13(19-23-15)9-20-6-7-22-12(8-20)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,21)
• InChIKey: KNMGEGUDXDPUIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6483887
• LogD (pH = 7.4): 1.6616001
• Log P: 1.6617959
• 摩尔折射率: 86.3419 cm^3
• 极化性: 32.38499 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.17
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 4