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

• ChemBase编号: 530595
• 分子式: C16H17ClN2O3
• 平均质量: 320.77078
• 单一同位素质量: 320.09277009
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)Cl)OCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H17ClN2O3/c1-2-13-15(18-10-22-13)16(20)19-7-8-21-14(9-19)11-3-5-12(17)6-4-11/h3-6,10,14H,2,7-9H2,1H3
• InChIKey: YGOBHNIJBDGHIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.490848
• LogD (pH = 7.4): 2.490848
• Log P: 2.490848
• 摩尔折射率: 83.103 cm^3
• 极化性: 31.605629 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.77
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3