2-(2-{[2-(4-chlorophenyl)morpholin-4-yl]methyl}phenoxy)-N,N-dimethylacetamide

• ChemBase编号: 524450
• 分子式: C21H25ClN2O3
• 平均质量: 388.8878
• 单一同位素质量: 388.15537035
• SMILES: N1(Cc2c(OCC(=O)N(C)C)cccc2)CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)Cc1ccccc1OCC(=O)N(C)C
• InChI: InChI=1S/C21H25ClN2O3/c1-23(2)21(25)15-27-19-6-4-3-5-17(19)13-24-11-12-26-20(14-24)16-7-9-18(22)10-8-16/h3-10,20H,11-15H2,1-2H3
• InChIKey: ORVCIUYKPOAEAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.648508
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7572722
• LogD (pH = 7.4): 2.9541786
• Log P: 3.0451486
• 摩尔折射率: 106.9262 cm^3
• 极化性: 41.72622 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.87
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6