1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 678995
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(C1)Oc1c(Cl)cccc1
• Canonical SMILES: CN(CC(=O)N1CC(C1)Oc1ccccc1Cl)Cc1ccncc1
• InChI: InChI=1S/C18H20ClN3O2/c1-21(10-14-6-8-20-9-7-14)13-18(23)22-11-15(12-22)24-17-5-3-2-4-16(17)19/h2-9,15H,10-13H2,1H3
• InChIKey: IUSBMGAZQOKVCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2-chlorophenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[3-(2-chlorophenoxy)-1-azetidinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.58031666
• LogD (pH = 7.4): 1.8427639
• Log P: 1.9516994
• 摩尔折射率: 93.2022 cm^3
• 极化性: 36.484215 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.14
• LOG S: -2.25
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6