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

• ChemBase编号: 531088
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: N1(C(=O)C(CN2CCOCC2)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(C(CN1CCOCC1)C)N1CC(C1)Oc1ccccc1Cl
• InChI: InChI=1S/C17H23ClN2O3/c1-13(10-19-6-8-22-9-7-19)17(21)20-11-14(12-20)23-16-5-3-2-4-15(16)18/h2-5,13-14H,6-12H2,1H3
• InChIKey: IWNVJCKVUNFAKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.01765418
• LogD (pH = 7.4): 1.6330379
• Log P: 2.0063972
• 摩尔折射率: 89.0949 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: 1.67
• LOG S: -3.1
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5