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

• ChemBase编号: 618777
• 分子式: C17H28N2O3
• 平均质量: 308.41582
• 单一同位素质量: 308.20999277
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOC(C1)CCCC(C)C)C
• InChI: InChI=1S/C17H28N2O3/c1-5-15-18-13(4)16(22-15)17(20)19-9-10-21-14(11-19)8-6-7-12(2)3/h12,14H,5-11H2,1-4H3
• InChIKey: UTXNXTVYXGSIOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-(4-methylpentyl)morpholine
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-2-(4-methylpentyl)morpholine
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-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): 2.4294229
• LogD (pH = 7.4): 2.4294236
• Log P: 2.4294236
• 摩尔折射率: 85.5447 cm^3
• 极化性: 32.920357 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: 2.95
• LOG S: -3.98
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4