2-(2-chloro-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 673709
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: N1(CC(N2CCOCC2)C1)Cc1cc(c(OCC(=O)N)cc1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C16H22ClN3O3/c17-14-7-12(1-2-15(14)23-11-16(18)21)8-19-9-13(10-19)20-3-5-22-6-4-20/h1-2,7,13H,3-6,8-11H2,(H2,18,21)
• InChIKey: JCLUDNVKOLOLHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[3-(morpholin-4-yl)azetidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{2-chloro-4-[(3-morpholin-4-ylazetidin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 14.392441
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5684746
• LogD (pH = 7.4): 0.62926775
• Log P: 0.7204429
• 摩尔折射率: 88.5703 cm^3
• 极化性: 34.833363 Å^3
• 极化表面积: 68.03 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: 5
• 质子供体: 1
• Log P: -0.72
• LOG S: -2.37
• 极化表面积: 68.03 Å^2
• 可自由旋转的化学键: 6