N-({3-[2-(2,4-dimethylphenoxy)ethyl]phenyl}methyl)acetamide

• ChemBase编号: 521109
• 分子式: C19H23NO2
• 平均质量: 297.39142
• 单一同位素质量: 297.17287898
• SMILES: c1(c(ccc(c1)C)OCCc1cc(CNC(=O)C)ccc1)C
• Canonical SMILES: CC(=O)NCc1cccc(c1)CCOc1ccc(cc1C)C
• InChI: InChI=1S/C19H23NO2/c1-14-7-8-19(15(2)11-14)22-10-9-17-5-4-6-18(12-17)13-20-16(3)21/h4-8,11-12H,9-10,13H2,1-3H3,(H,20,21)
• InChIKey: SIYHOUNXLWJGJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2,4-dimethylphenoxy)ethyl]phenyl}methyl)acetamide
• IUPAC传统名: N-({3-[2-(2,4-dimethylphenoxy)ethyl]phenyl}methyl)acetamide
• 别名: N-{3-[2-(2,4-dimethylphenoxy)ethyl]benzyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.482305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8001666
• LogD (pH = 7.4): 3.8001666
• Log P: 3.8001666
• 摩尔折射率: 89.8884 cm^3
• 极化性: 34.47522 Å^3
• 极化表面积: 38.33 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: 2
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.32
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6