N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 359078
• 分子式: C16H20N2O3S2
• 平均质量: 352.4716
• 单一同位素质量: 352.09153451
• SMILES: c1(nc(sc1)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1csc(n1)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H20N2O3S2/c1-4-18(16(19)15-11-22-13(3)17-15)9-10-23(20,21)14-7-5-12(2)6-8-14/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: FRJOQGIFGHHPES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: N-ethyl-2-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.123953
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1033912
• LogD (pH = 7.4): 2.103394
• Log P: 2.103394
• 摩尔折射率: 91.5927 cm^3
• 极化性: 35.62055 Å^3
• 极化表面积: 67.34 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: 4
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.73
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 6