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

• ChemBase编号: 750214
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)CC
• InChI: InChI=1S/C17H23N3O2/c1-4-20(5-2)17(21)16-11-15(22-18-16)13-19(3)12-14-9-7-6-8-10-14/h6-11H,4-5,12-13H2,1-3H3
• InChIKey: LCZOVFARKFLBPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7575413
• LogD (pH = 7.4): 2.1587634
• Log P: 2.321121
• 摩尔折射率: 88.5298 cm^3
• 极化性: 33.158028 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.62
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5