5-{[benzyl(methyl)amino]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 541473
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C20H22N4O2/c1-15-7-6-10-17(22-15)12-21-20(25)19-11-18(26-23-19)14-24(2)13-16-8-4-3-5-9-16/h3-11H,12-14H2,1-2H3,(H,21,25)
• InChIKey: MMALQRJYUOKGTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.081592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4527502
• LogD (pH = 7.4): 1.9396378
• Log P: 2.1034718
• 摩尔折射率: 100.6609 cm^3
• 极化性: 38.09214 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.7
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7