N-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)acetamide

• ChemBase编号: 517606
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(Nc1ccc(CN(Cc2ccc(cc2)C)CCOC)cc1)C
• Canonical SMILES: COCCN(Cc1ccc(cc1)C)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H26N2O2/c1-16-4-6-18(7-5-16)14-22(12-13-24-3)15-19-8-10-20(11-9-19)21-17(2)23/h4-11H,12-15H2,1-3H3,(H,21,23)
• InChIKey: ZQLVPNVUHSJDBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(2-methoxyethyl)[(4-methylphenyl)methyl]amino]methyl}phenyl)acetamide
• 别名: N-(4-{[(2-methoxyethyl)(4-methylbenzyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5095707
• LogD (pH = 7.4): 2.2685466
• Log P: 3.343272
• 摩尔折射率: 100.161 cm^3
• 极化性: 38.00256 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.41
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8