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

• ChemBase编号: 464552
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)c1noc(c1)CN(Cc1ccccc1)C)C
• InChI: InChI=1S/C16H21N3O3/c1-12(11-20)17-16(21)15-8-14(22-18-15)10-19(2)9-13-6-4-3-5-7-13/h3-8,12,20H,9-11H2,1-2H3,(H,17,21)
• InChIKey: ZMZKACBOAPTFHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.313256
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.45410633
• LogD (pH = 7.4): 0.94767034
• Log P: 1.110302
• 摩尔折射率: 84.847 cm^3
• 极化性: 31.953133 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 0.21
• LOG S: -2.9
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 7