N-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide

• ChemBase编号: 449866
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C(=O)(N(Cc1c(C)cccc1)CCN(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)C(=O)N(Cc1ccccc1C)CCN(C)C
• InChI: InChI=1S/C20H26N2O2/c1-16-6-4-5-7-19(16)14-22(13-12-21(2)3)20(24)18-10-8-17(15-23)9-11-18/h4-11,23H,12-15H2,1-3H3
• InChIKey: QWGCRJDPFSOEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-N-[(2-methylphenyl)methyl]benzamide
• 别名: N-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.890975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.09344948
• LogD (pH = 7.4): 1.6620122
• Log P: 2.7604275
• 摩尔折射率: 99.4186 cm^3
• 极化性: 37.715435 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 2.72
• LOG S: -3.9
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7