1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 390836
• 分子式: C19H21ClN2O2
• 平均质量: 344.83524
• 单一同位素质量: 344.1291556
• SMILES: N1(C(=O)Cc2ccc(N(C)C)cc2)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1Cl)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H21ClN2O2/c1-21(2)15-9-7-14(8-10-15)11-19(23)22-12-16(13-22)24-18-6-4-3-5-17(18)20/h3-10,16H,11-13H2,1-2H3
• InChIKey: ZHTQHGPOQHQEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[4-(dimethylamino)phenyl]ethanone
• 别名: (4-{2-[3-(2-chlorophenoxy)-1-azetidinyl]-2-oxoethyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4014738
• LogD (pH = 7.4): 3.4944596
• Log P: 3.4957838
• 摩尔折射率: 96.468 cm^3
• 极化性: 36.99081 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.6
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5