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

• ChemBase编号: 787958
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: c1(nc(no1)CN1CC(OCC1)CCCC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)5-4-6-12-9-19(7-8-21-12)10-13-17-15(22-18-13)14(20)16-3/h11-12H,4-10H2,1-3H3,(H,16,20)
• InChIKey: ALBNVBIVNVPKTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: N-methyl-3-{[2-(4-methylpentyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• 别名: N-methyl-3-{[2-(4-methylpentyl)-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): 1.7679108
• LogD (pH = 7.4): 1.7831854
• Log P: 1.7834083
• 摩尔折射率: 84.5487 cm^3
• 极化性: 31.927145 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: 2.1
• LOG S: -3.26
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7