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

• ChemBase编号: 831678
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN(CCc1ccccc1)C)(C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-19(2,3)20-18(23)17-13-16(24-21-17)14-22(4)12-11-15-9-7-6-8-10-15/h6-10,13H,5,11-12,14H2,1-4H3,(H,20,23)
• InChIKey: KFNPBLSASMZKJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46986
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.000755
• LogD (pH = 7.4): 2.724499
• Log P: 3.2489722
• 摩尔折射率: 97.2205 cm^3
• 极化性: 36.766296 Å^3
• 极化表面积: 58.37 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.61
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8