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

• ChemBase编号: 656866
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)CN(Cc1ccncc1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-17-6-4-5-7-19(17)25-18-13-23(14-18)20(24)15-22(2)12-16-8-10-21-11-9-16/h4-11,18H,3,12-15H2,1-2H3
• InChIKey: BXDKRUDEOMJOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(2-ethylphenoxy)azetidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[3-(2-ethylphenoxy)-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): 0.93426204
• LogD (pH = 7.4): 2.1967094
• Log P: 2.3056448
• 摩尔折射率: 98.0396 cm^3
• 极化性: 38.20167 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.58
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7