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

• ChemBase编号: 519454
• 分子式: C16H16Cl2N2O3
• 平均质量: 355.21584
• 单一同位素质量: 354.05379774
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H16Cl2N2O3/c1-2-11-8-14(23-19-11)16(21)20-5-6-22-15(9-20)10-3-4-12(17)13(18)7-10/h3-4,7-8,15H,2,5-6,9H2,1H3
• InChIKey: BNGPVGVKSCJMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3-ethyl-1,2-oxazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(3-ethyl-1,2-oxazole-5-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3-ethylisoxazol-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): 3.161519
• LogD (pH = 7.4): 3.1615198
• Log P: 3.1615198
• 摩尔折射率: 88.4346 cm^3
• 极化性: 33.568195 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: 1.67
• LOG S: -3.22
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 3