6-(4-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 366919
• 分子式: C20H20FN3O2S
• 平均质量: 385.4551032
• 单一同位素质量: 385.12602612
• SMILES: n12c(nc(c2)c2ccc(cc2)F)scc1C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1csc2n1cc(n2)c1ccc(cc1)F)(CC=C)O
• InChI: InChI=1S/C20H20FN3O2S/c1-3-9-20(26,10-4-2)13-22-18(25)17-12-27-19-23-16(11-24(17)19)14-5-7-15(21)8-6-14/h3-8,11-12,26H,1-2,9-10,13H2,(H,22,25)
• InChIKey: QZABIJUDWMHGRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-(2-allyl-2-hydroxy-4-penten-1-yl)-6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.192692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2949579
• LogD (pH = 7.4): 3.2965808
• Log P: 3.2966018
• 摩尔折射率: 116.0331 cm^3
• 极化性: 40.29168 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.07
• LOG S: -5.29
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8