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

• ChemBase编号: 701099
• 分子式: C20H22ClNO4
• 平均质量: 375.84598
• 单一同位素质量: 375.12373587
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1ccc(OCC(=O)OC)cc1
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H22ClNO4/c1-24-20(23)14-26-18-8-2-15(3-9-18)12-22-10-11-25-19(13-22)16-4-6-17(21)7-5-16/h2-9,19H,10-14H2,1H3
• InChIKey: OGMWHBVDLVRRCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0810676
• LogD (pH = 7.4): 3.4165254
• Log P: 3.5506332
• 摩尔折射率: 100.0797 cm^3
• 极化性: 39.44974 Å^3
• 极化表面积: 48.0 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: 5
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.46
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7