2-[N-(3-methylphenyl)methanesulfonamido]-N-[1-(thiophen-2-yl)propyl]acetamide

• ChemBase编号: 521701
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: S(=O)(=O)(N(CC(=O)NC(c1sccc1)CC)c1cc(ccc1)C)C
• Canonical SMILES: CCC(c1cccs1)NC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C17H22N2O3S2/c1-4-15(16-9-6-10-23-16)18-17(20)12-19(24(3,21)22)14-8-5-7-13(2)11-14/h5-11,15H,4,12H2,1-3H3,(H,18,20)
• InChIKey: OSLKEZWPQBOMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[1-(thiophen-2-yl)propyl]acetamide
• IUPAC传统名: 2-[N-(3-methylphenyl)methanesulfonamido]-N-[1-(thiophen-2-yl)propyl]acetamide
• 别名: 2-[(3-methylphenyl)(methylsulfonyl)amino]-N-[1-(2-thienyl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.276685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.554651
• LogD (pH = 7.4): 2.5546505
• Log P: 2.554651
• 摩尔折射率: 95.9279 cm^3
• 极化性: 37.923855 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: 3.22
• LOG S: -4.62
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6