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

• ChemBase编号: 860632
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N(CC(C)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN1CCOCC1)CC(C)(C)C
• InChI: InChI=1S/C16H27N3O3/c1-5-19(12-16(2,3)4)15(20)14-10-13(22-17-14)11-18-6-8-21-9-7-18/h10H,5-9,11-12H2,1-4H3
• InChIKey: KPYWOESXFJPBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethylpropyl)-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,2-dimethylpropyl)-N-ethyl-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-(2,2-dimethylpropyl)-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): 1.4730282
• LogD (pH = 7.4): 1.6410199
• Log P: 1.6436434
• 摩尔折射率: 86.3854 cm^3
• 极化性: 32.765152 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: -0.45
• LOG S: -2.38
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6