5-(morpholin-4-ylmethyl)-N,N-bis(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 592544
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(C(=O)N(C(C)C)C(C)C)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN1CCOCC1)C(C)C)C
• InChI: InChI=1S/C15H25N3O3/c1-11(2)18(12(3)4)15(19)14-9-13(21-16-14)10-17-5-7-20-8-6-17/h9,11-12H,5-8,10H2,1-4H3
• InChIKey: YJOLQCWJSVQGHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(morpholin-4-ylmethyl)-N,N-bis(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-diisopropyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N,N-diisopropyl-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0407317
• LogD (pH = 7.4): 1.2086749
• Log P: 1.2112974
• 摩尔折射率: 81.8293 cm^3
• 极化性: 30.930796 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -1.82
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5