1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one

• ChemBase编号: 665522
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)C(N2CCOCC2)CC)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CCC(C(=O)N1CC(C1)Oc1ccccc1Cl)N1CCOCC1
• InChI: InChI=1S/C17H23ClN2O3/c1-2-15(19-7-9-22-10-8-19)17(21)20-11-13(12-20)23-16-6-4-3-5-14(16)18/h3-6,13,15H,2,7-12H2,1H3
• InChIKey: SHJAYVIGHGGVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)butan-1-one
• 别名: 4-(1-{[3-(2-chlorophenoxy)-1-azetidinyl]carbonyl}propyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5550473
• LogD (pH = 7.4): 2.292221
• Log P: 2.317685
• 摩尔折射率: 88.8389 cm^3
• 极化性: 35.142513 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.69
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5