3-methanesulfonamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide

• ChemBase编号: 588155
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: S(=O)(=O)(NCCC(=O)N(Cc1cc(ccc1)C)C(C)C)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CCNS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H24N2O3S/c1-12(2)17(11-14-7-5-6-13(3)10-14)15(18)8-9-16-21(4,19)20/h5-7,10,12,16H,8-9,11H2,1-4H3
• InChIKey: HWGQCKFJTOIROV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methanesulfonamido-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-methanesulfonamido-N-[(3-methylphenyl)methyl]propanamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-3-[(methylsulfonyl)amino]propanamide

理论计算性质

JChem

• Acid pKa: 11.217856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0551088
• LogD (pH = 7.4): 1.0550511
• Log P: 1.0551096
• 摩尔折射率: 84.1844 cm^3
• 极化性: 33.35136 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.33
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6