5-{[benzyl(methyl)amino]methyl}-N-[2-(methylamino)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 777332
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCNC
• Canonical SMILES: CNCCNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C16H22N4O2/c1-17-8-9-18-16(21)15-10-14(22-19-15)12-20(2)11-13-6-4-3-5-7-13/h3-7,10,17H,8-9,11-12H2,1-2H3,(H,18,21)
• InChIKey: BIMFXHWXHUIGSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.202834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7280579
• LogD (pH = 7.4): -1.2885559
• Log P: 1.0194255
• 摩尔折射率: 86.8603 cm^3
• 极化性: 32.845745 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.72
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 8