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

• ChemBase编号: 668376
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: c1(C(=O)N2CC(OCC2)CC2CCCCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOC(C1)CC1CCCCC1)C
• InChI: InChI=1S/C18H28N2O3/c1-3-16-19-13(2)17(23-16)18(21)20-9-10-22-15(12-20)11-14-7-5-4-6-8-14/h14-15H,3-12H2,1-2H3
• InChIKey: QIQPDYWPLKADQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4102657
• LogD (pH = 7.4): 2.4102664
• Log P: 2.4102664
• 摩尔折射率: 88.3435 cm^3
• 极化性: 34.035904 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.07
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3