2-(4-methoxyphenyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide

• ChemBase编号: 673278
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(c2ccc(CNC(=O)Cc3ccc(cc3)OC)cc2)CCOCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCc1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C20H24N2O3/c1-24-19-8-4-16(5-9-19)14-20(23)21-15-17-2-6-18(7-3-17)22-10-12-25-13-11-22/h2-9H,10-15H2,1H3,(H,21,23)
• InChIKey: RJEJJWRXLVIJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(4-methoxyphenyl)-N-{[4-(morpholin-4-yl)phenyl]methyl}acetamide
• 别名: 2-(4-methoxyphenyl)-N-[4-(4-morpholinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.493662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4840472
• LogD (pH = 7.4): 2.4840724
• Log P: 2.484073
• 摩尔折射率: 98.6634 cm^3
• 极化性: 37.63491 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -3.74
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5