N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}benzamide

• ChemBase编号: 585132
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N(C(=O)c1ccc(CN(CC(=C)C)C)cc1)c1c(CO)cccc1C
• Canonical SMILES: OCc1cccc(c1NC(=O)c1ccc(cc1)CN(CC(=C)C)C)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)12-23(4)13-17-8-10-18(11-9-17)21(25)22-20-16(3)6-5-7-19(20)14-24/h5-11,24H,1,12-14H2,2-4H3,(H,22,25)
• InChIKey: LVZKQXHNVBWLRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}benzamide
• IUPAC传统名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}benzamide
• 别名: N-[2-(hydroxymethyl)-6-methylphenyl]-4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.8462925
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8580639
• LogD (pH = 7.4): 2.6105812
• Log P: 3.72721
• 摩尔折射率: 105.436 cm^3
• 极化性: 39.507786 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.22
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7