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

• ChemBase编号: 369543
• 分子式: C19H21ClN2O3
• 平均质量: 360.83464
• 单一同位素质量: 360.12407022
• SMILES: N1(CC(c2ccc(cc2)Cl)OCC1)Cc1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)CN1CCOC(C1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H21ClN2O3/c20-16-5-3-15(4-6-16)18-12-22(9-10-24-18)11-14-1-7-17(8-2-14)25-13-19(21)23/h1-8,18H,9-13H2,(H2,21,23)
• InChIKey: BVFBVJLWUUBWKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.339131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1274216
• LogD (pH = 7.4): 2.463464
• Log P: 2.5977964
• 摩尔折射率: 97.1328 cm^3
• 极化性: 38.04797 Å^3
• 极化表面积: 64.79 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: 1
• Log P: 2.31
• LOG S: -3.8
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 6