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

• ChemBase编号: 740795
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(C(=O)N(C(C(C)C)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: CC(N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)15(3)22(5)19(23)18-11-17(24-20-18)13-21(4)12-16-9-7-6-8-10-16/h6-11,14-15H,12-13H2,1-5H3
• InChIKey: FJRJGOBAJSNFSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7048131
• LogD (pH = 7.4): 3.1060288
• Log P: 3.2683833
• 摩尔折射率: 97.1956 cm^3
• 极化性: 36.840626 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7