N-{[2-(4-methoxy-2-methylphenyl)phenyl]methyl}propanamide

• ChemBase编号: 471077
• 分子式: C18H21NO2
• 平均质量: 283.36484
• 单一同位素质量: 283.15722892
• SMILES: c1(c2c(CNC(=O)CC)cccc2)c(cc(cc1)OC)C
• Canonical SMILES: CCC(=O)NCc1ccccc1c1ccc(cc1C)OC
• InChI: InChI=1S/C18H21NO2/c1-4-18(20)19-12-14-7-5-6-8-17(14)16-10-9-15(21-3)11-13(16)2/h5-11H,4,12H2,1-3H3,(H,19,20)
• InChIKey: HLTBIMHWOAZAQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methoxy-2-methylphenyl)phenyl]methyl}propanamide
• IUPAC传统名: N-{[2-(4-methoxy-2-methylphenyl)phenyl]methyl}propanamide
• 别名: N-[(4'-methoxy-2'-methylbiphenyl-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.84657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6213722
• LogD (pH = 7.4): 3.6213722
• Log P: 3.6213722
• 摩尔折射率: 85.2427 cm^3
• 极化性: 34.17619 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: 3.31
• LOG S: -4.09
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5