1-ethyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile

• ChemBase编号: 859756
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(cn(c(c1)C#N)CC)CN(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: N#Cc1cc(cn1CC)CN(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H20N4O/c1-3-23-13-15(9-17(23)11-20)12-22(2)14-18-10-19(21-24-18)16-7-5-4-6-8-16/h4-10,13H,3,12,14H2,1-2H3
• InChIKey: JXOFTHULEJFTEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-ethyl-4-({methyl[(3-phenyl-1,2-oxazol-5-yl)methyl]amino}methyl)pyrrole-2-carbonitrile
• 别名: 1-ethyl-4-({methyl[(3-phenyl-5-isoxazolyl)methyl]amino}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): 1.3502399
• LogD (pH = 7.4): 3.0083466
• Log P: 3.3932033
• 摩尔折射率: 95.3002 cm^3
• 极化性: 37.069138 Å^3
• 极化表面积: 57.99 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: 2.39
• LOG S: -2.83
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 6