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

• ChemBase编号: 483062
• 分子式: C17H18Cl2N2O3
• 平均质量: 369.24242
• 单一同位素质量: 368.06944781
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(nc(o1)CC)C
• Canonical SMILES: CCc1nc(c(o1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H18Cl2N2O3/c1-3-15-20-10(2)16(24-15)17(22)21-6-7-23-14(9-21)11-4-5-12(18)13(19)8-11/h4-5,8,14H,3,6-7,9H2,1-2H3
• InChIKey: VNEJBSQBHUICJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-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): 2.86193
• LogD (pH = 7.4): 2.8619306
• Log P: 2.8619306
• 摩尔折射率: 92.1427 cm^3
• 极化性: 35.32005 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: 1.59
• LOG S: -3.25
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3