6-(3-chlorophenyl)-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: 463989
• 分子式: C20H20ClN3O2S
• 平均质量: 401.9097
• 单一同位素质量: 401.09647558
• SMILES: n12c(nc(c2)c2cc(Cl)ccc2)scc1C(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)(CC=C)O
• InChI: InChI=1S/C20H20ClN3O2S/c1-3-8-20(26,9-4-2)13-22-18(25)17-12-27-19-23-16(11-24(17)19)14-6-5-7-15(21)10-14/h3-7,10-12,26H,1-2,8-9,13H2,(H,22,25)
• InChIKey: YRRWXMQZSYQWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.191701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7563264
• LogD (pH = 7.4): 3.7579238
• Log P: 3.7579443
• 摩尔折射率: 120.6215 cm^3
• 极化性: 42.49892 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: 4.64
• LOG S: -5.63
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 8