4-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 441560
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(c(n(c(c1)C#N)C)C)CN1CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)Cc1cc(n(c1C)C)C#N
• InChI: InChI=1S/C19H23N3O/c1-4-15-6-5-7-18(8-15)23-19-12-22(13-19)11-16-9-17(10-20)21(3)14(16)2/h5-9,19H,4,11-13H2,1-3H3
• InChIKey: AVMVGWMQDAFWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[3-(3-ethylphenoxy)azetidin-1-yl]methyl}-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[3-(3-ethylphenoxy)-1-azetidinyl]methyl}-1,5-dimethyl-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): 2.6157162
• LogD (pH = 7.4): 3.6290565
• Log P: 3.684143
• 摩尔折射率: 92.9006 cm^3
• 极化性: 35.439404 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: 3.11
• LOG S: -3.37
• 极化表面积: 41.19 Å^2
• 可自由旋转的化学键: 5