N-[2-(dimethylamino)-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 849992
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(N(C(CN(C)C)c1ccccc1)C)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: CN(CC(N(C(=O)c1ccc(cc1)CCC(O)(C)C)C)c1ccccc1)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)16-15-18-11-13-20(14-12-18)22(26)25(5)21(17-24(3)4)19-9-7-6-8-10-19/h6-14,21,27H,15-17H2,1-5H3
• InChIKey: NSGHNSKASCOLBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-[2-(dimethylamino)-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-[2-(dimethylamino)-1-phenylethyl]-4-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1643711
• LogD (pH = 7.4): 2.9370186
• Log P: 3.7371547
• 摩尔折射率: 112.4606 cm^3
• 极化性: 43.25486 Å^3
• 极化表面积: 43.78 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: 2.69
• LOG S: -4.18
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8