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

• ChemBase编号: 762170
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)NCC1(CO)CCC1
• Canonical SMILES: OCC1(CCC1)CNC(=O)c1noc(c1)CN(Cc1ccccc1)C
• InChI: InChI=1S/C19H25N3O3/c1-22(11-15-6-3-2-4-7-15)12-16-10-17(21-25-16)18(24)20-13-19(14-23)8-5-9-19/h2-4,6-7,10,23H,5,8-9,11-14H2,1H3,(H,20,24)
• InChIKey: ISBQSCRUKSCXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.208647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14167932
• LogD (pH = 7.4): 1.5435336
• Log P: 1.7062045
• 摩尔折射率: 96.8517 cm^3
• 极化性: 36.742744 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: 0.65
• LOG S: -2.26
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 8