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

• ChemBase编号: 614595
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1c(cc(o1)CN(Cc1ccc(n2cncc2)cc1)C)c1cnccc1
• Canonical SMILES: CN(Cc1onc(c1)c1cccnc1)Cc1ccc(cc1)n1ccnc1
• InChI: InChI=1S/C20H19N5O/c1-24(13-16-4-6-18(7-5-16)25-10-9-22-15-25)14-19-11-20(23-26-19)17-3-2-8-21-12-17/h2-12,15H,13-14H2,1H3
• InChIKey: LNNUMPAJTPPECK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4050134
• LogD (pH = 7.4): 1.7878273
• Log P: 2.50223
• 摩尔折射率: 111.0885 cm^3
• 极化性: 40.131767 Å^3
• 极化表面积: 59.98 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: 5
• 质子供体: 0
• Log P: 1.78
• LOG S: -2.23
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6