N-ethyl-4-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 531773
• 分子式: C19H26N2O3S2
• 平均质量: 394.55134
• 单一同位素质量: 394.1384847
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1sc(nc1C)C(C)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O3S2/c1-6-21(19(22)17-15(5)20-18(25-17)13(2)3)11-12-26(23,24)16-9-7-14(4)8-10-16/h7-10,13H,6,11-12H2,1-5H3
• InChIKey: ZCQCUNLEMBPQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-ethyl-2-isopropyl-4-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-ethyl-2-isopropyl-4-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 19.124283
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2248204
• LogD (pH = 7.4): 3.2248747
• Log P: 3.2248755
• 摩尔折射率: 105.5417 cm^3
• 极化性: 41.045486 Å^3
• 极化表面积: 67.34 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: 0
• Log P: 2.47
• LOG S: -4.19
• 极化表面积: 67.34 Å^2
• 可自由旋转的化学键: 7