4-methanesulfonyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)benzamide

• ChemBase编号: 486443
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2cc(ccc2)C)C(C)C)cc1)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)c1ccc(cc1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C19H23NO3S/c1-14(2)20(13-16-7-5-6-15(3)12-16)19(21)17-8-10-18(11-9-17)24(4,22)23/h5-12,14H,13H2,1-4H3
• InChIKey: NAYLVBDCWBUDHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methanesulfonyl-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)benzamide
• IUPAC传统名: N-isopropyl-4-methanesulfonyl-N-[(3-methylphenyl)methyl]benzamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-4-(methylsulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 19.66954
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1228242
• LogD (pH = 7.4): 3.1228242
• Log P: 3.1228242
• 摩尔折射率: 97.7546 cm^3
• 极化性: 37.856567 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5