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

• ChemBase编号: 636195
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(nc(on1)CN1CC(OCC1)CCc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C17H22N4O3/c1-18-17(22)16-19-15(24-20-16)12-21-9-10-23-14(11-21)8-7-13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3,(H,18,22)
• InChIKey: ZVPGWHXJXNNBKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.636044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7088543
• LogD (pH = 7.4): 1.7909899
• Log P: 1.7921466
• 摩尔折射率: 90.8931 cm^3
• 极化性: 34.05862 Å^3

Provided by Chembridge

• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.06