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

• ChemBase编号: 545318
• 分子式: C16H19FN4O3
• 平均质量: 334.3454632
• 单一同位素质量: 334.14411871
• SMILES: c1(nc(no1)CN1CC(OCC1)Cc1ccc(F)cc1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H19FN4O3/c1-18-15(22)16-19-14(20-24-16)10-21-6-7-23-13(9-21)8-11-2-4-12(17)5-3-11/h2-5,13H,6-10H2,1H3,(H,18,22)
• InChIKey: OIXOXNDQPINQIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-({2-[(4-fluorophenyl)methyl]morpholin-4-yl}methyl)-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[2-(4-fluorobenzyl)-4-morpholinyl]methyl}-N-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): 1.5033951
• LogD (pH = 7.4): 1.5186552
• Log P: 1.518878
• 摩尔折射率: 86.5085 cm^3
• 极化性: 31.968504 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.77
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5