[2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 353286
• 分子式: C21H27ClN2O2
• 平均质量: 374.90428
• 单一同位素质量: 374.17610579
• SMILES: N1(Cc2c(OCCN(C)C)cccc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CN(CCOc1ccccc1CN1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN2O2/c1-23(2)11-13-25-20-6-4-3-5-18(20)15-24-12-14-26-21(16-24)17-7-9-19(22)10-8-17/h3-10,21H,11-16H2,1-2H3
• InChIKey: NNQKWNJRSXZAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: 2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.35372415
• LogD (pH = 7.4): 2.4945426
• Log P: 3.9454002
• 摩尔折射率: 107.2451 cm^3
• 极化性: 42.043434 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.95
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 7