5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 562848
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(c1n[nH]c(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C18H22N6O2/c1-12(17-20-13(2)21-22-17)19-18(25)16-9-15(26-23-16)11-24(3)10-14-7-5-4-6-8-14/h4-9,12H,10-11H2,1-3H3,(H,19,25)(H,20,21,22)
• InChIKey: HIMRZKISSQYXSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.031295
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3973099
• LogD (pH = 7.4): 1.7908989
• Log P: 1.8785504
• 摩尔折射率: 100.0553 cm^3
• 极化性: 36.784023 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.14
• LOG S: -3.21
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7