2-(dimethylamino)-N-(2-acetamidoethyl)-2-(2-methylphenyl)acetamide

• ChemBase编号: 380340
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: C(C(=O)NCCNC(=O)C)(c1c(C)cccc1)N(C)C
• Canonical SMILES: CC(=O)NCCNC(=O)C(c1ccccc1C)N(C)C
• InChI: InChI=1S/C15H23N3O2/c1-11-7-5-6-8-13(11)14(18(3)4)15(20)17-10-9-16-12(2)19/h5-8,14H,9-10H2,1-4H3,(H,16,19)(H,17,20)
• InChIKey: YGCNVLSBBNJWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-acetamidoethyl)-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-acetamidoethyl)-2-(2-methylphenyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-2-(dimethylamino)-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.46849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3426685
• LogD (pH = 7.4): 0.25332624
• Log P: 0.5565998
• 摩尔折射率: 79.5843 cm^3
• 极化性: 30.763102 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: 0.5
• LOG S: -1.65
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6