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

• ChemBase编号: 706535
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)N2CC(OCC2)CCCc2ccccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOC(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H24N2O3/c1-2-17-18(20-14-24-17)19(22)21-11-12-23-16(13-21)10-6-9-15-7-4-3-5-8-15/h3-5,7-8,14,16H,2,6,9-13H2,1H3
• InChIKey: HXXNGFKTAIJFQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.064602
• LogD (pH = 7.4): 3.064602
• Log P: 3.064602
• 摩尔折射率: 92.2552 cm^3
• 极化性: 35.13659 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: 2.64
• LOG S: -3.73
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5