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

• ChemBase编号: 695171
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1c(cc(o1)CN(Cc1c(nc[nH]1)C)C)c1cnccc1
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C15H17N5O/c1-11-15(18-10-17-11)9-20(2)8-13-6-14(19-21-13)12-4-3-5-16-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
• InChIKey: LYYQFZFJYXFUAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0556345
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2368802
• LogD (pH = 7.4): 0.49407
• Log P: 0.67196673
• 摩尔折射率: 80.5639 cm^3
• 极化性: 31.5895 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 0.55
• LOG S: -0.72
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5