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

• ChemBase编号: 853260
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2c(C)cccc2)CCN(C)C)cc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)S(=O)(=O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C20H26N2O3S/c1-16-7-5-6-8-18(16)15-22(14-13-21(2)3)20(23)17-9-11-19(12-10-17)26(4,24)25/h5-12H,13-15H2,1-4H3
• InChIKey: MYZVUTMNVVJUCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669582
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79732823
• LogD (pH = 7.4): 2.2033873
• Log P: 2.3680859
• 摩尔折射率: 106.6063 cm^3
• 极化性: 41.22546 Å^3
• 极化表面积: 57.69 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.09
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7