N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 739136
• 分子式: C17H19N3O3S2
• 平均质量: 377.48106
• 单一同位素质量: 377.08678348
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(CCS(=O)(=O)c1ccc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)scc2)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H19N3O3S2/c1-3-19(16(21)15-12-20-8-10-24-17(20)18-15)9-11-25(22,23)14-6-4-13(2)5-7-14/h4-8,10,12H,3,9,11H2,1-2H3
• InChIKey: BLFZHMYMLSDZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-ethyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.12395
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1415098
• LogD (pH = 7.4): 2.141541
• Log P: 2.1415415
• 摩尔折射率: 109.398 cm^3
• 极化性: 37.734783 Å^3
• 极化表面积: 71.75 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: 2.72
• LOG S: -4.28
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 6