N-(2-methoxyethyl)-4-(N-methylmethanesulfonamido)-N-[(4-methylphenyl)methyl]benzamide

• ChemBase编号: 396035
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N(Cc2ccc(cc2)C)CCOC)cc1)C)C
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)N(S(=O)(=O)C)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C20H26N2O4S/c1-16-5-7-17(8-6-16)15-22(13-14-26-3)20(23)18-9-11-19(12-10-18)21(2)27(4,24)25/h5-12H,13-15H2,1-4H3
• InChIKey: XZPGTEGMFCDGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-(N-methylmethanesulfonamido)-N-[(4-methylphenyl)methyl]benzamide
• IUPAC传统名: N-(2-methoxyethyl)-4-(N-methylmethanesulfonamido)-N-[(4-methylphenyl)methyl]benzamide
• 别名: N-(2-methoxyethyl)-N-(4-methylbenzyl)-4-[methyl(methylsulfonyl)amino]benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0589724
• LogD (pH = 7.4): 2.0589726
• Log P: 2.0589726
• 摩尔折射率: 107.207 cm^3
• 极化性: 41.568096 Å^3
• 极化表面积: 66.92 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: 2.64
• LOG S: -4.3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7