N-methyl-4-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzamide

• ChemBase编号: 662682
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: C(=O)(c1ccc(cc1)CNCc1c(OCC(=C)C)cccc1)NC
• Canonical SMILES: CNC(=O)c1ccc(cc1)CNCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C20H24N2O2/c1-15(2)14-24-19-7-5-4-6-18(19)13-22-12-16-8-10-17(11-9-16)20(23)21-3/h4-11,22H,1,12-14H2,2-3H3,(H,21,23)
• InChIKey: JIOOMAYMJXRCIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzamide
• IUPAC传统名: N-methyl-4-{[({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amino]methyl}benzamide
• 别名: N-methyl-4-[({2-[(2-methylprop-2-en-1-yl)oxy]benzyl}amino)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.851649
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.46034506
• LogD (pH = 7.4): 2.1730614
• Log P: 3.1473238
• 摩尔折射率: 97.8016 cm^3
• 极化性: 37.6155 Å^3
• 极化表面积: 50.36 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: 2
• Log P: 2.48
• LOG S: -3.68
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 8