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

• ChemBase编号: 841923
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(CCc1ccccc1)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1noc(c1)CN(CCc1ccccc1)C)C
• InChI: InChI=1S/C18H25N3O2/c1-4-14(2)19-18(22)17-12-16(23-20-17)13-21(3)11-10-15-8-6-5-7-9-15/h5-9,12,14H,4,10-11,13H2,1-3H3,(H,19,22)
• InChIKey: HPPCCXATWFUGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.341102
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72010237
• LogD (pH = 7.4): 2.4438643
• Log P: 2.9683955
• 摩尔折射率: 92.5823 cm^3
• 极化性: 34.92493 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: 2.0
• LOG S: -3.21
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 8