3-[(2-fluorophenyl)formamido]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide

• ChemBase编号: 833446
• 分子式: C16H17FN4O2S
• 平均质量: 348.3951832
• 单一同位素质量: 348.10562502
• SMILES: c12nc(cn1CCS2)CNC(=O)CCNC(=O)c1c(F)cccc1
• Canonical SMILES: O=C(NCc1cn2c(n1)SCC2)CCNC(=O)c1ccccc1F
• InChI: InChI=1S/C16H17FN4O2S/c17-13-4-2-1-3-12(13)15(23)18-6-5-14(22)19-9-11-10-21-7-8-24-16(21)20-11/h1-4,10H,5-9H2,(H,18,23)(H,19,22)
• InChIKey: XQNUEBRYBLWJFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-fluorophenyl)formamido]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• IUPAC传统名: 3-[(2-fluorophenyl)formamido]-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanamide
• 别名: N-{3-[(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)amino]-3-oxopropyl}-2-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.221459
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0723412
• LogD (pH = 7.4): 1.1138436
• Log P: 1.1144015
• 摩尔折射率: 90.1607 cm^3
• 极化性: 33.829964 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: 0.58
• LOG S: -2.24
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 6