N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide

• ChemBase编号: 458220
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CNCc2c(c(ccc2)C)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N(C(=O)C)C)CNCc1cccc(c1C)C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-5-7-17(15(14)2)12-21-13-20(25)22-18-8-10-19(11-9-18)23(4)16(3)24/h5-11,21H,12-13H2,1-4H3,(H,22,25)
• InChIKey: CKJHYJUMGYVZHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide
• IUPAC传统名: N-[4-(2-{[(2,3-dimethylphenyl)methyl]amino}acetamido)phenyl]-N-methylacetamide
• 别名: N-{4-[acetyl(methyl)amino]phenyl}-2-[(2,3-dimethylbenzyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 13.602981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.099514276
• LogD (pH = 7.4): 1.6165439
• Log P: 2.572499
• 摩尔折射率: 101.7292 cm^3
• 极化性: 38.41855 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -3.67
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6