N-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 681562
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(C(=O)N2CC(NC(=O)C)CC2)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)c1noc(c1)CN1CCOCC1
• InChI: InChI=1S/C15H22N4O4/c1-11(20)16-12-2-3-19(9-12)15(21)14-8-13(23-17-14)10-18-4-6-22-7-5-18/h8,12H,2-7,9-10H2,1H3,(H,16,20)
• InChIKey: UWLAXXBHPVBWQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carbonyl]pyrrolidin-3-yl}acetamide
• 别名: N-(1-{[5-(morpholin-4-ylmethyl)isoxazol-3-yl]carbonyl}pyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.584956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5360119
• LogD (pH = 7.4): -1.3680272
• Log P: -1.3654039
• 摩尔折射率: 83.4547 cm^3
• 极化性: 31.49791 Å^3
• 极化表面积: 87.91 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: -3.91
• LOG S: 0.48
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4