N'-(3-chloro-4-fluorophenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanediamide

• ChemBase编号: 603434
• 分子式: C15H12ClFN4O2S
• 平均质量: 366.7977832
• 单一同位素质量: 366.03535254
• SMILES: c12nc(cn1ccs2)CNC(=O)CC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(CC(=O)Nc1ccc(c(c1)Cl)F)NCc1cn2c(n1)scc2
• InChI: InChI=1S/C15H12ClFN4O2S/c16-11-5-9(1-2-12(11)17)19-14(23)6-13(22)18-7-10-8-21-3-4-24-15(21)20-10/h1-5,8H,6-7H2,(H,18,22)(H,19,23)
• InChIKey: QTULVMACGPGXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}propanediamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.090373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8827
• LogD (pH = 7.4): 1.8924804
• Log P: 1.8926146
• 摩尔折射率: 100.55 cm^3
• 极化性: 33.101677 Å^3
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.69
• 极化表面积: 75.5 Å^2
• 可自由旋转的化学键: 5