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

• ChemBase编号: 327526
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C18H25N3O2/c1-14(2)11-21(4)18(22)17-10-16(23-19-17)13-20(3)12-15-8-6-5-7-9-15/h5-10,14H,11-13H2,1-4H3
• InChIKey: CUDYANCMBHFPDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2881494
• LogD (pH = 7.4): 2.689425
• Log P: 2.851808
• 摩尔折射率: 92.7768 cm^3
• 极化性: 34.99906 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: 2.16
• LOG S: -1.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6