3-(aminomethyl)-5-acetamido-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)benzamide

• ChemBase编号: 672366
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)c1cc(NC(=O)C)cc(c1)CN)(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: NCc1cc(NC(=O)C)cc(c1)C(=O)N(Cc1ccccc1C)CC(C)C
• InChI: InChI=1S/C22H29N3O2/c1-15(2)13-25(14-19-8-6-5-7-16(19)3)22(27)20-9-18(12-23)10-21(11-20)24-17(4)26/h5-11,15H,12-14,23H2,1-4H3,(H,24,26)
• InChIKey: OZEGGDJOQMAYTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(aminomethyl)-5-acetamido-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-(aminomethyl)-5-acetamido-N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)benzamide
• 别名: 3-(acetylamino)-5-(aminomethyl)-N-isobutyl-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.915435
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33986303
• LogD (pH = 7.4): 1.8711514
• Log P: 3.1169147
• 摩尔折射率: 111.6642 cm^3
• 极化性: 41.971287 Å^3
• 极化表面积: 75.43 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: 3
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.73
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7