3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylpropanamide

• ChemBase编号: 651674
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CCC(=O)NC)C
• Canonical SMILES: CNC(=O)CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-19-17(23)9-10-22(3)18(24)16-11-15(25-20-16)13-21(2)12-14-7-5-4-6-8-14/h4-8,11H,9-10,12-13H2,1-3H3,(H,19,23)
• InChIKey: CEIVBQQKUSNPCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylpropanamide
• IUPAC传统名: 3-[1-(5-{[benzyl(methyl)amino]methyl}-1,2-oxazol-3-yl)-N-methylformamido]-N-methylpropanamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-methyl-N-[3-(methylamino)-3-oxopropyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.829628
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8244211
• LogD (pH = 7.4): 0.57685226
• Log P: 0.73923445
• 摩尔折射率: 96.5355 cm^3
• 极化性: 36.22971 Å^3
• 极化表面积: 78.68 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: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.14
• 极化表面积: 78.68 Å^2
• 可自由旋转的化学键: 8