N-({2-[(dimethylamino)methyl]phenyl}methyl)-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

• ChemBase编号: 629209
• 分子式: C23H32N2O2
• 平均质量: 368.51238
• 单一同位素质量: 368.24637827
• SMILES: C(=O)(N(Cc1c(CN(C)C)cccc1)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN(Cc1ccccc1CN(C(=O)c1cccc(c1)CCC(O)(C)C)C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)14-13-18-9-8-12-19(15-18)22(26)25(5)17-21-11-7-6-10-20(21)16-24(3)4/h6-12,15,27H,13-14,16-17H2,1-5H3
• InChIKey: ANSWUYGYMSJISE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• IUPAC传统名: N-({2-[(dimethylamino)methyl]phenyl}methyl)-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
• 别名: N-{2-[(dimethylamino)methyl]benzyl}-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6701634
• LogD (pH = 7.4): 2.4082959
• Log P: 3.6001399
• 摩尔折射率: 113.314 cm^3
• 极化性: 43.250565 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: 2.5
• LOG S: -4.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8