2-(dimethylamino)-2-(2-methylphenyl)-N-{[(propan-2-yl)carbamoyl]methyl}acetamide

• ChemBase编号: 831431
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)CNC(=O)C(c1ccccc1C)N(C)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)18-14(20)10-17-16(21)15(19(4)5)13-9-7-6-8-12(13)3/h6-9,11,15H,10H2,1-5H3,(H,17,21)(H,18,20)
• InChIKey: XIOKABVQMFILIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-N-{[(propan-2-yl)carbamoyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(isopropylcarbamoyl)methyl]-2-(2-methylphenyl)acetamide
• 别名: N~2~-[(dimethylamino)(2-methylphenyl)acetyl]-N~1~-isopropylglycinamide

理论计算性质

JChem

• Acid pKa: 13.047063
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40655413
• LogD (pH = 7.4): 1.0250663
• Log P: 1.2028368
• 摩尔折射率: 84.1616 cm^3
• 极化性: 32.604343 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: 2.24
• LOG S: -3.24
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6