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

• ChemBase编号: 685526
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(c(OCCc2ccc(CC(=O)N)cc2)cccc1C)C
• Canonical SMILES: NC(=O)Cc1ccc(cc1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C18H21NO2/c1-13-4-3-5-17(14(13)2)21-11-10-15-6-8-16(9-7-15)12-18(19)20/h3-9H,10-12H2,1-2H3,(H2,19,20)
• InChIKey: STDPEBKLEBBWOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.175444
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6863573
• LogD (pH = 7.4): 3.6863573
• Log P: 3.6863573
• 摩尔折射率: 85.101 cm^3
• 极化性: 32.631874 Å^3
• 极化表面积: 52.32 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: 3.16
• LOG S: -3.97
• 极化表面积: 52.32 Å^2
• 可自由旋转的化学键: 6