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

• ChemBase编号: 683581
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NC(Cc1cnccn1)C)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-15(10-17-12-21-8-9-22-17)23-20(26)19-11-18(27-24-19)14-25(2)13-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13-14H2,1-2H3,(H,23,26)
• InChIKey: OLXUBUKVRBQYDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.336323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.15642907
• LogD (pH = 7.4): 1.2453747
• Log P: 1.4080168
• 摩尔折射率: 103.0307 cm^3
• 极化性: 39.122593 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: 0.22
• LOG S: -3.36
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 8