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

• ChemBase编号: 690603
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(C(=O)N(C(C)C)CC)noc(c1)CN1CCOCC1
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)C(C)C
• InChI: InChI=1S/C14H23N3O3/c1-4-17(11(2)3)14(18)13-9-12(20-15-13)10-16-5-7-19-8-6-16/h9,11H,4-8,10H2,1-3H3
• InChIKey: NKKAHVWVZGFVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-(morpholin-4-ylmethyl)-N-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-ethyl-N-isopropyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-ethyl-N-isopropyl-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): 0.6241298
• LogD (pH = 7.4): 0.79209936
• Log P: 0.7947223
• 摩尔折射率: 77.4105 cm^3
• 极化性: 29.097792 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: -1.34
• LOG S: -1.42
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5