4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(4-methylpentyl)morpholine

• ChemBase编号: 434510
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOC(C1)CCCC(C)C
• InChI: InChI=1S/C16H26N2O3/c1-4-14-15(17-11-21-14)16(19)18-8-9-20-13(10-18)7-5-6-12(2)3/h11-13H,4-10H2,1-3H3
• InChIKey: SJQBKMSARRFEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(5-ethyl-1,3-oxazole-4-carbonyl)-2-(4-methylpentyl)morpholine
• 别名: 4-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-2-(4-methylpentyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6623857
• LogD (pH = 7.4): 2.6623857
• Log P: 2.6623857
• 摩尔折射率: 81.3098 cm^3
• 极化性: 31.160158 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 2.68
• LOG S: -2.94
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4