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

• ChemBase编号: 402084
• 分子式: C15H17ClN4O3
• 平均质量: 336.77348
• 单一同位素质量: 336.0989181
• SMILES: c1(nc(on1)CN1CC(c2ccc(cc2)Cl)OCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H17ClN4O3/c1-17-15(21)14-18-13(23-19-14)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: BWMVSBSLYRGADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.636044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5943426
• LogD (pH = 7.4): 1.6608758
• Log P: 1.6617959
• 摩尔折射率: 86.3419 cm^3
• 极化性: 32.384754 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