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

• ChemBase编号: 557645
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: n1c(noc1CN(Cc1cn(c(c1)C#N)C)C)c1ccccc1
• Canonical SMILES: N#Cc1cc(cn1C)CN(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H17N5O/c1-21(10-13-8-15(9-18)22(2)11-13)12-16-19-17(20-23-16)14-6-4-3-5-7-14/h3-8,11H,10,12H2,1-2H3
• InChIKey: UMGOIQXUXRQCGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 1-methyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}methyl)pyrrole-2-carbonitrile
• 别名: 1-methyl-4-({methyl[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amino}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): 1.7743729
• LogD (pH = 7.4): 2.8893375
• Log P: 2.9619126
• 摩尔折射率: 99.8221 cm^3
• 极化性: 33.656433 Å^3
• 极化表面积: 70.88 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: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.17
• 极化表面积: 70.88 Å^2
• 可自由旋转的化学键: 5