4-acetamido-N-ethyl-N-[2-(3-methylphenoxy)ethyl]benzamide

• ChemBase编号: 777566
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: C(=O)(c1ccc(NC(=O)C)cc1)N(CCOc1cc(ccc1)C)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)NC(=O)C)CCOc1cccc(c1)C
• InChI: InChI=1S/C20H24N2O3/c1-4-22(12-13-25-19-7-5-6-15(2)14-19)20(24)17-8-10-18(11-9-17)21-16(3)23/h5-11,14H,4,12-13H2,1-3H3,(H,21,23)
• InChIKey: WBPAIGVBWLPXSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-acetamido-N-ethyl-N-[2-(3-methylphenoxy)ethyl]benzamide
• IUPAC传统名: 4-acetamido-N-ethyl-N-[2-(3-methylphenoxy)ethyl]benzamide
• 别名: 4-(acetylamino)-N-ethyl-N-[2-(3-methylphenoxy)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.756652
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0232275
• LogD (pH = 7.4): 3.0232275
• Log P: 3.0232275
• 摩尔折射率: 100.1348 cm^3
• 极化性: 37.4391 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7