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

• ChemBase编号: 561859
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(no1)CN1CC(OCC1)CCCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C18H24N4O3/c1-19-17(23)18-20-16(21-25-18)13-22-10-11-24-15(12-22)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-13H2,1H3,(H,19,23)
• InChIKey: IVBWNFQDNGAPJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.611402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1960483
• LogD (pH = 7.4): 2.2121518
• Log P: 2.2123857
• 摩尔折射率: 95.4941 cm^3
• 极化性: 35.89343 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.54
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7