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

• ChemBase编号: 848420
• 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)NCc1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C(=O)NCc1cc(C)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-9-10-17(2)19(11-16)13-23-22(26)21-12-20(27-24-21)15-25(3)14-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3,(H,23,26)
• InChIKey: RIGRDXZVXLCZGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.204977
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5707264
• LogD (pH = 7.4): 3.9725084
• Log P: 4.1351447
• 摩尔折射率: 108.8309 cm^3
• 极化性: 40.756 Å^3
• 极化表面积: 58.37 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: 1
• Log P: 3.36
• LOG S: -4.72
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7