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

• ChemBase编号: 585296
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(cn(c(c1)C#N)CC)CN1CC(Oc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1OC1CN(C1)Cc1cn(c(c1)C#N)CC
• InChI: InChI=1S/C18H21N3O2/c1-3-21-11-14(8-15(21)9-19)10-20-12-16(13-20)23-18-7-5-4-6-17(18)22-2/h4-8,11,16H,3,10,12-13H2,1-2H3
• InChIKey: YVCAVVIMYKRMMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1229658
• LogD (pH = 7.4): 2.7095795
• Log P: 2.7257285
• 摩尔折射率: 89.3205 cm^3
• 极化性: 34.421757 Å^3
• 极化表面积: 50.42 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: 2.01
• LOG S: -2.44
• 极化表面积: 50.42 Å^2
• 可自由旋转的化学键: 6