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

• ChemBase编号: 375634
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1(c(CN(Cc2nc(no2)C)C)ccc1)c1nccc(c1)C
• Canonical SMILES: CN(Cc1cccn1c1nccc(c1)C)Cc1onc(n1)C
• InChI: InChI=1S/C16H19N5O/c1-12-6-7-17-15(9-12)21-8-4-5-14(21)10-20(3)11-16-18-13(2)19-22-16/h4-9H,10-11H2,1-3H3
• InChIKey: VORQMLZWVCMNGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.017755
• LogD (pH = 7.4): 2.7829478
• Log P: 2.8089507
• 摩尔折射率: 96.6085 cm^3
• 极化性: 32.014904 Å^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.79