2-(3,4-dichlorophenyl)-4-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]morpholine

• ChemBase编号: 659101
• 分子式: C17H20Cl2N2O2
• 平均质量: 355.2589
• 单一同位素质量: 354.09018325
• SMILES: c1(c(onc1C)C)CCN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Clc1cc(ccc1Cl)C1OCCN(C1)CCc1c(C)noc1C
• InChI: InChI=1S/C17H20Cl2N2O2/c1-11-14(12(2)23-20-11)5-6-21-7-8-22-17(10-21)13-3-4-15(18)16(19)9-13/h3-4,9,17H,5-8,10H2,1-2H3
• InChIKey: XBRWHNGRVZHJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[2-(3,5-dimethylisoxazol-4-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.984476
• LogD (pH = 7.4): 3.6518915
• Log P: 3.6726098
• 摩尔折射率: 93.5058 cm^3
• 极化性: 35.69156 Å^3
• 极化表面积: 38.5 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: 3.45
• LOG S: -3.73
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 4