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

• ChemBase编号: 428256
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC(CO)(C)C
• Canonical SMILES: OCC(CNC(=O)c1noc(c1)CN(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C18H25N3O3/c1-18(2,13-22)12-19-17(23)16-9-15(24-20-16)11-21(3)10-14-7-5-4-6-8-14/h4-9,22H,10-13H2,1-3H3,(H,19,23)
• InChIKey: MNWMUVCJBDYVGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2089205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16083628
• LogD (pH = 7.4): 1.5626907
• Log P: 1.7253618
• 摩尔折射率: 94.0529 cm^3
• 极化性: 35.62795 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.16
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8