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

• ChemBase编号: 778932
• 分子式: C17H22N2O3S2
• 平均质量: 366.49818
• 单一同位素质量: 366.10718457
• SMILES: c1(nc(sc1)CCC)C(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1ccc(cc1)S(=O)(=O)C)CC
• InChI: InChI=1S/C17H22N2O3S2/c1-4-6-16-18-15(11-23-16)17(20)19-14(5-2)12-7-9-13(10-8-12)24(3,21)22/h7-11,14H,4-6H2,1-3H3,(H,19,20)
• InChIKey: CBAVGHGKHBBQKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.644543
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8642514
• LogD (pH = 7.4): 2.8642535
• Log P: 2.8642535
• 摩尔折射率: 96.0971 cm^3
• 极化性: 37.52312 Å^3
• 极化表面积: 76.13 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: 1
• Log P: 2.05
• LOG S: -3.62
• 极化表面积: 76.13 Å^2
• 可自由旋转的化学键: 7