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

• ChemBase编号: 499700
• 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)NC(C(=O)NC)CC
• Canonical SMILES: CCC(C(=O)NC)NC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3/c1-4-15(17(23)19-2)20-18(24)16-10-14(25-21-16)12-22(3)11-13-8-6-5-7-9-13/h5-10,15H,4,11-12H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: PMBCPJHUORIQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.288583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.19442841
• LogD (pH = 7.4): 1.2072483
• Log P: 1.3698323
• 摩尔折射率: 95.9573 cm^3
• 极化性: 36.229744 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: 0.42
• LOG S: -2.07
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 8