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

• ChemBase编号: 524156
• 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)N(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(Cc1nccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-23(12-15-6-4-3-5-7-15)14-17-10-18(22-26-17)19(25)24(2)13-16-11-20-8-9-21-16/h3-11H,12-14H2,1-2H3
• InChIKey: PKMFLSFKDPZVLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5854147
• LogD (pH = 7.4): 0.8157679
• Log P: 0.9781051
• 摩尔折射率: 98.8092 cm^3
• 极化性: 37.282352 Å^3
• 极化表面积: 75.36 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: 0
• Log P: -0.8
• LOG S: -2.39
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 7