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

• ChemBase编号: 749127
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC1CCC1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NC1CCC1
• InChI: InChI=1S/C17H21N3O2/c1-20(11-13-6-3-2-4-7-13)12-15-10-16(19-22-15)17(21)18-14-8-5-9-14/h2-4,6-7,10,14H,5,8-9,11-12H2,1H3,(H,18,21)
• InChIKey: NPQAZINVCQJRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.337658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.729519
• LogD (pH = 7.4): 2.1313195
• Log P: 2.293962
• 摩尔折射率: 85.9481 cm^3
• 极化性: 32.43174 Å^3
• 极化表面积: 58.37 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: 2.16
• LOG S: -2.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 6