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

• ChemBase编号: 604824
• 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)NCC(C(=O)NC)C
• Canonical SMILES: CNC(=O)C(CNC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-13(17(23)19-2)10-20-18(24)16-9-15(25-21-16)12-22(3)11-14-7-5-4-6-8-14/h4-9,13H,10-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: JKLATSVYTMRPJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.206653
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.50597894
• LogD (pH = 7.4): 0.8958742
• Log P: 1.0585446
• 摩尔折射率: 96.2133 cm^3
• 极化性: 36.229755 Å^3
• 极化表面积: 87.47 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: 2
• Log P: -0.26
• LOG S: -2.8
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8