4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 383211
• 分子式: C18H21N3O
• 平均质量: 295.37884
• 单一同位素质量: 295.16846231
• SMILES: c1(cn(c(c1)C#N)C)CN1CC(Oc2c(CC)cccc2)C1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)Cc1cn(c(c1)C#N)C
• InChI: InChI=1S/C18H21N3O/c1-3-15-6-4-5-7-18(15)22-17-12-21(13-17)11-14-8-16(9-19)20(2)10-14/h4-8,10,17H,3,11-13H2,1-2H3
• InChIKey: ZRZNVFHGFOKWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-1-methylpyrrole-2-carbonitrile
• 别名: 4-{[3-(2-ethylphenoxy)-1-azetidinyl]methyl}-1-methyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.664235
• LogD (pH = 7.4): 3.4548829
• Log P: 3.484582
• 摩尔折射率: 87.7509 cm^3
• 极化性: 33.675274 Å^3
• 极化表面积: 41.19 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.88
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5