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

• ChemBase编号: 436550
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)(C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,14-23)13-22(4)18(24)17-10-16(25-20-17)12-21(3)11-15-8-6-5-7-9-15/h5-10,23H,11-14H2,1-4H3
• InChIKey: UZJWSRYFIHVLAY-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)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-2,2-dimethylpropyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.087472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3853851
• LogD (pH = 7.4): 1.7866566
• Log P: 1.9490378
• 摩尔折射率: 98.9496 cm^3
• 极化性: 37.46655 Å^3
• 极化表面积: 69.81 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: 1
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8