2-(3,4-dichlorophenyl)-4-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]morpholine

• ChemBase编号: 458499
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: n1(c(ncc1)CC)CCN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1nccn1CCN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H21Cl2N3O/c1-2-17-20-5-6-22(17)8-7-21-9-10-23-16(12-21)13-3-4-14(18)15(19)11-13/h3-6,11,16H,2,7-10,12H2,1H3
• InChIKey: MWLNNOPJQQAJIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1193883
• LogD (pH = 7.4): 3.4836204
• Log P: 3.694526
• 摩尔折射率: 93.9631 cm^3
• 极化性: 36.574078 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.52
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5