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

• ChemBase编号: 521348
• 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(CCC(O)(C)C)C
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)N(CCC(O)(C)C)C
• InChI: InChI=1S/C19H27N3O3/c1-19(2,24)10-11-22(4)18(23)17-12-16(25-20-17)14-21(3)13-15-8-6-5-7-9-15/h5-9,12,24H,10-11,13-14H2,1-4H3
• InChIKey: USFWQRBKIXRWRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.354306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11085255
• LogD (pH = 7.4): 1.5121301
• Log P: 1.6745144
• 摩尔折射率: 99.2473 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