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

• ChemBase编号: 682230
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(cc(n1)CN(Cc1cc(no1)c1ccncc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C19H18N6O/c1-24(12-16-13-25(23-21-16)17-5-3-2-4-6-17)14-18-11-19(22-26-18)15-7-9-20-10-8-15/h2-11,13H,12,14H2,1H3
• InChIKey: DWYUIANWYQKYNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8961796
• LogD (pH = 7.4): 2.508185
• Log P: 2.52548
• 摩尔折射率: 99.3366 cm^3
• 极化性: 39.22005 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.01
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 6