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

• ChemBase编号: 744494
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nocc1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1nocc1)Cc1ccccc1
• InChI: InChI=1S/C18H18N4O2/c1-22(13-14-6-3-2-4-7-14)17-15(8-5-10-19-17)12-20-18(23)16-9-11-24-21-16/h2-11H,12-13H2,1H3,(H,20,23)
• InChIKey: XSJXLOKTGDHJQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.249024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0431993
• LogD (pH = 7.4): 2.7080488
• Log P: 2.731733
• 摩尔折射率: 92.9135 cm^3
• 极化性: 34.10681 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.17
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6