N-(1-{4-[2-(3,4-dimethylphenoxy)ethyl]phenyl}ethyl)acetamide

• ChemBase编号: 630312
• 分子式: C20H25NO2
• 平均质量: 311.418
• 单一同位素质量: 311.18852905
• SMILES: N(C(=O)C)C(c1ccc(cc1)CCOc1cc(c(cc1)C)C)C
• Canonical SMILES: CC(=O)NC(c1ccc(cc1)CCOc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H25NO2/c1-14-5-10-20(13-15(14)2)23-12-11-18-6-8-19(9-7-18)16(3)21-17(4)22/h5-10,13,16H,11-12H2,1-4H3,(H,21,22)
• InChIKey: GAFVJPZCKHWQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[2-(3,4-dimethylphenoxy)ethyl]phenyl}ethyl)acetamide
• IUPAC传统名: N-(1-{4-[2-(3,4-dimethylphenoxy)ethyl]phenyl}ethyl)acetamide
• 别名: N-(1-{4-[2-(3,4-dimethylphenoxy)ethyl]phenyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.478634
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2167416
• LogD (pH = 7.4): 4.2167416
• Log P: 4.2167416
• 摩尔折射率: 94.3072 cm^3
• 极化性: 36.31881 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: 3.8
• LOG S: -4.72
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 6