N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide

• ChemBase编号: 620147
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: C(CC(=O)NCCOCCO)(c1ccc(cc1)C)c1ccccc1
• Canonical SMILES: OCCOCCNC(=O)CC(c1ccc(cc1)C)c1ccccc1
• InChI: InChI=1S/C20H25NO3/c1-16-7-9-18(10-8-16)19(17-5-3-2-4-6-17)15-20(23)21-11-13-24-14-12-22/h2-10,19,22H,11-15H2,1H3,(H,21,23)
• InChIKey: OWKAFFZWSXNQOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide
• IUPAC传统名: N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide
• 别名: N-[2-(2-hydroxyethoxy)ethyl]-3-(4-methylphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.051232
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6694632
• LogD (pH = 7.4): 2.6694632
• Log P: 2.6694632
• 摩尔折射率: 95.7061 cm^3
• 极化性: 37.0965 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.69
• LOG S: -3.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 9