1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 492553
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: n1(c(ncc1)CC)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O2/c1-2-16-20-5-6-21(16)11-17(23)22-7-8-24-15(10-22)12-3-4-13(18)14(19)9-12/h3-6,9,15H,2,7-8,10-11H2,1H3
• InChIKey: QJJFYEOYAFCKCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.811828
• LogD (pH = 7.4): 2.6190155
• Log P: 2.7942743
• 摩尔折射率: 93.6442 cm^3
• 极化性: 36.383736 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.55
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4