2-acetamido-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide

• ChemBase编号: 757510
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C(=O)(N(Cc1ccc(cc1)CC)CCOC)CNC(=O)C
• Canonical SMILES: COCCN(C(=O)CNC(=O)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C16H24N2O3/c1-4-14-5-7-15(8-6-14)12-18(9-10-21-3)16(20)11-17-13(2)19/h5-8H,4,9-12H2,1-3H3,(H,17,19)
• InChIKey: IPVAJRBKSYZQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• IUPAC传统名: 2-acetamido-N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)acetamide
• 别名: 2-(acetylamino)-N-(4-ethylbenzyl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.221143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9472682
• LogD (pH = 7.4): 0.94726765
• Log P: 0.94726825
• 摩尔折射率: 82.3611 cm^3
• 极化性: 31.77615 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8