4-[2-(dimethylamino)acetamido]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide

• ChemBase编号: 561997
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(N(Cc1c(OCC(C)C)cccc1)C)c1ccc(NC(=O)CN(C)C)cc1
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1ccc(cc1)NC(=O)CN(C)C)C)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)16-29-21-9-7-6-8-19(21)14-26(5)23(28)18-10-12-20(13-11-18)24-22(27)15-25(3)4/h6-13,17H,14-16H2,1-5H3,(H,24,27)
• InChIKey: VDDZLYMZVKAORL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)acetamido]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide
• IUPAC传统名: 4-[2-(dimethylamino)acetamido]-N-methyl-N-{[2-(2-methylpropoxy)phenyl]methyl}benzamide
• 别名: 4-{[(dimethylamino)acetyl]amino}-N-(2-isobutoxybenzyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.975819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5779746
• LogD (pH = 7.4): 3.0251799
• Log P: 3.2115521
• 摩尔折射率: 118.0418 cm^3
• 极化性: 44.564026 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.25
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9