N'-(2-fluoro-5-methylphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}butanediamide

• ChemBase编号: 566414
• 分子式: C17H19FN4O2S
• 平均质量: 362.4217632
• 单一同位素质量: 362.12127509
• SMILES: c12nc(cn1CCS2)CNC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H19FN4O2S/c1-11-2-3-13(18)14(8-11)21-16(24)5-4-15(23)19-9-12-10-22-6-7-25-17(22)20-12/h2-3,8,10H,4-7,9H2,1H3,(H,19,23)(H,21,24)
• InChIKey: GPGIEEGHALBNPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}succinamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.957335
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8590232
• LogD (pH = 7.4): 1.9005147
• Log P: 1.9010836
• 摩尔折射率: 96.1991 cm^3
• 极化性: 35.78089 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.84
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6