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

• ChemBase编号: 784803
• 分子式: C19H23NO3
• 平均质量: 313.39082
• 单一同位素质量: 313.1677936
• SMILES: N(C(=O)C)C(c1ccc(cc1)CCOc1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)OCCc1ccc(cc1)C(NC(=O)C)C
• InChI: InChI=1S/C19H23NO3/c1-14(20-15(2)21)17-9-7-16(8-10-17)11-12-23-19-6-4-5-18(13-19)22-3/h4-10,13-14H,11-12H2,1-3H3,(H,20,21)
• InChIKey: QTHTXCAJJQHIOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0322278
• LogD (pH = 7.4): 3.0322278
• Log P: 3.0322278
• 摩尔折射率: 90.688 cm^3
• 极化性: 35.292423 Å^3
• 极化表面积: 47.56 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: 2.68
• LOG S: -3.77
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 7