N-[1-(4-methanesulfonylphenyl)propyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 710189
• 分子式: C15H18N2O3S2
• 平均质量: 338.44502
• 单一同位素质量: 338.07588445
• SMILES: c1(nc(sc1)C)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)c1csc(n1)C
• InChI: InChI=1S/C15H18N2O3S2/c1-4-13(17-15(18)14-9-21-10(2)16-14)11-5-7-12(8-6-11)22(3,19)20/h5-9,13H,4H2,1-3H3,(H,17,18)
• InChIKey: OWZHUPGUNZHNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.674181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.719146
• LogD (pH = 7.4): 1.719149
• Log P: 1.7191491
• 摩尔折射率: 86.8692 cm^3
• 极化性: 33.857784 Å^3
• 极化表面积: 76.13 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: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 5