2-{[2-(N-methylmethanesulfonamido)ethyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide

• ChemBase编号: 644818
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: S(=O)(=O)(N(CCNCC(=O)NC(c1ccc(cc1)C)C)C)C
• Canonical SMILES: O=C(NC(c1ccc(cc1)C)C)CNCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H25N3O3S/c1-12-5-7-14(8-6-12)13(2)17-15(19)11-16-9-10-18(3)22(4,20)21/h5-8,13,16H,9-11H2,1-4H3,(H,17,19)
• InChIKey: YWGPKIJPXQPSCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(N-methylmethanesulfonamido)ethyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• IUPAC传统名: 2-{[2-(N-methylmethanesulfonamido)ethyl]amino}-N-[1-(4-methylphenyl)ethyl]acetamide
• 别名: 2-({2-[methyl(methylsulfonyl)amino]ethyl}amino)-N-[1-(4-methylphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.281131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0130134
• LogD (pH = 7.4): -0.33995566
• Log P: 0.096885495
• 摩尔折射率: 87.4608 cm^3
• 极化性: 34.8799 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7