N-(butan-2-yl)-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 695139
• 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(CC)C)CC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCC(N(C(=O)c1noc(c1)CN1CCOCC1)CC)C
• InChI: InChI=1S/C15H25N3O3/c1-4-12(3)18(5-2)15(19)14-10-13(21-16-14)11-17-6-8-20-9-7-17/h10,12H,4-9,11H2,1-3H3
• InChIKey: OEQMCLSAWQZILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(sec-butyl)-1,2-oxazole-3-carboxamide
• 别名: N-(sec-butyl)-N-ethyl-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): 1.1466535
• LogD (pH = 7.4): 1.3146218
• Log P: 1.3172448
• 摩尔折射率: 81.9345 cm^3
• 极化性: 30.930801 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.8
• LOG S: -1.98
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6