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

• ChemBase编号: 528341
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1c(cc(o1)CN(Cc1c2ccn(c2ccc1)CC)C)c1cnccc1
• Canonical SMILES: CCn1ccc2c1cccc2CN(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C21H22N4O/c1-3-25-11-9-19-17(6-4-8-21(19)25)14-24(2)15-18-12-20(23-26-18)16-7-5-10-22-13-16/h4-13H,3,14-15H2,1-2H3
• InChIKey: WTSPYHRTYVTQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6941669
• LogD (pH = 7.4): 2.4819453
• Log P: 3.4183116
• 摩尔折射率: 103.8719 cm^3
• 极化性: 41.902676 Å^3
• 极化表面积: 47.09 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: 2.87
• LOG S: -3.17
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 6