N-{2-[methyl(phenyl)amino]ethyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 851603
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCCN(c1ccccc1)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCN(c1ccccc1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-13(2)11-14-12-16(22-19-14)17(21)18-9-10-20(3)15-7-5-4-6-8-15/h4-8,12-13H,9-11H2,1-3H3,(H,18,21)
• InChIKey: QSJRYUYJCVIXRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7628858
• LogD (pH = 7.4): 2.8047712
• Log P: 2.8053672
• 摩尔折射率: 88.2382 cm^3
• 极化性: 32.701233 Å^3
• 极化表面积: 58.37 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: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.53
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7