2-{4-[4-(1-methoxyethyl)phenyl]phenyl}-N-methylacetamide

• ChemBase编号: 843323
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: C(=O)(Cc1ccc(c2ccc(cc2)C(OC)C)cc1)NC
• Canonical SMILES: COC(c1ccc(cc1)c1ccc(cc1)CC(=O)NC)C
• InChI: InChI=1S/C18H21NO2/c1-13(21-3)15-8-10-17(11-9-15)16-6-4-14(5-7-16)12-18(20)19-2/h4-11,13H,12H2,1-3H3,(H,19,20)
• InChIKey: RIQBBCAFDRHIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(1-methoxyethyl)phenyl]phenyl}-N-methylacetamide
• IUPAC传统名: 2-{4-[4-(1-methoxyethyl)phenyl]phenyl}-N-methylacetamide
• 别名: 2-[4'-(1-methoxyethyl)biphenyl-4-yl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.124378
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9673047
• LogD (pH = 7.4): 2.9673047
• Log P: 2.9673047
• 摩尔折射率: 85.2066 cm^3
• 极化性: 34.269062 Å^3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.3
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5