methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase编号: 655594
• 分子式: C13H15N5OS
• 平均质量: 289.3561
• 单一同位素质量: 289.09973113
• SMILES: n1(c2nccs2)c(CN(Cc2nc(on2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccn1c1nccs1)Cc1noc(n1)C
• InChI: InChI=1S/C13H15N5OS/c1-10-15-12(16-19-10)9-17(2)8-11-4-3-6-18(11)13-14-5-7-20-13/h3-7H,8-9H2,1-2H3
• InChIKey: BGVWPDHRCSMAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9101614
• LogD (pH = 7.4): 2.1836495
• Log P: 2.1885295
• 摩尔折射率: 88.0924 cm^3
• 极化性: 28.973606 Å^3
• 极化表面积: 59.98 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: 1.15
• LOG S: -1.28
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5