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

• ChemBase编号: 344013
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(noc(c1)CN(Cc1ccccc1)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)N(Cc1ccccc1)C)Cc1ccccc1
• InChI: InChI=1S/C21H23N3O2/c1-23(14-17-9-5-3-6-10-17)16-19-13-20(22-26-19)21(25)24(2)15-18-11-7-4-8-12-18/h3-13H,14-16H2,1-2H3
• InChIKey: MTPJENQWFACSFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7684332
• LogD (pH = 7.4): 3.1696317
• Log P: 3.331978
• 摩尔折射率: 103.6452 cm^3
• 极化性: 39.06898 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: 2.89
• LOG S: -2.54
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7