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

• ChemBase编号: 709043
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCCc1nccnc1
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCCc1cnccn1)Cc1ccccc1
• InChI: InChI=1S/C19H21N5O2/c1-24(13-15-5-3-2-4-6-15)14-17-11-18(23-26-17)19(25)22-8-7-16-12-20-9-10-21-16/h2-6,9-12H,7-8,13-14H2,1H3,(H,22,25)
• InChIKey: SWQSOQGEPSDPSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.212308
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57309216
• LogD (pH = 7.4): 0.8287694
• Log P: 0.9914418
• 摩尔折射率: 98.6119 cm^3
• 极化性: 37.283825 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -2.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8