[(2,3-dimethyl-1H-indol-7-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 747820
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]c(c2C)C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-14-15(2)23-21-17(6-4-8-19(14)21)12-25(3)13-18-10-20(24-26-18)16-7-5-9-22-11-16/h4-11,23H,12-13H2,1-3H3
• InChIKey: BXZPLIBJAVCXMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC传统名: [(2,3-dimethyl-1H-indol-7-yl)methyl](methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine
• 别名: 1-(2,3-dimethyl-1H-indol-7-yl)-N-methyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 17.269539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.955942
• LogD (pH = 7.4): 2.7443602
• Log P: 3.55081
• 摩尔折射率: 104.4175 cm^3
• 极化性: 41.822865 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.15
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 5