5-{[benzyl(methyl)amino]methyl}-N-(4-hydroxybutan-2-yl)-N-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 555099
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(C(=O)N(C(CCO)C)C)noc(c1)CN(Cc1ccccc1)C
• Canonical SMILES: OCCC(N(C(=O)c1noc(c1)CN(Cc1ccccc1)C)C)C
• InChI: InChI=1S/C18H25N3O3/c1-14(9-10-22)21(3)18(23)17-11-16(24-19-17)13-20(2)12-15-7-5-4-6-8-15/h4-8,11,14,22H,9-10,12-13H2,1-3H3
• InChIKey: MILJECKWQBEFOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[benzyl(methyl)amino]methyl}-N-(4-hydroxybutan-2-yl)-N-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[benzyl(methyl)amino]methyl}-N-(4-hydroxybutan-2-yl)-N-methyl-1,2-oxazole-3-carboxamide
• 别名: 5-{[benzyl(methyl)amino]methyl}-N-(3-hydroxy-1-methylpropyl)-N-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.923801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16963579
• LogD (pH = 7.4): 1.2315822
• Log P: 1.3939377
• 摩尔折射率: 94.6091 cm^3
• 极化性: 35.627895 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: -0.14
• LOG S: -2.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 8