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

• ChemBase编号: 783911
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)CN(Cc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-3-25(16-19-12-8-5-9-13-19)22(26)21-14-20(27-23-21)17-24(2)15-18-10-6-4-7-11-18/h4-14H,3,15-17H2,1-2H3
• InChIKey: VVMTYPADGWWCOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1253297
• LogD (pH = 7.4): 3.5264685
• Log P: 3.688786
• 摩尔折射率: 108.3938 cm^3
• 极化性: 40.91224 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.75
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 8