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

• ChemBase编号: 438108
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1c(noc1CN(Cc1n(c2c(c1)cccc2)C)C)c1ccncc1
• Canonical SMILES: CN(Cc1cc2c(n1C)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H19N5O/c1-23(12-16-11-15-5-3-4-6-17(15)24(16)2)13-18-21-19(22-25-18)14-7-9-20-10-8-14/h3-11H,12-13H2,1-2H3
• InChIKey: WBAGCVPODLVDPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6866858
• LogD (pH = 7.4): 2.880033
• Log P: 2.9698298
• 摩尔折射率: 108.2713 cm^3
• 极化性: 38.450012 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: 3.41
• LOG S: -3.54
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5