N-[(1-hydroxycyclohexyl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 366566
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: n12c(nc(c2)c2ccccc2)scc1C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C19H21N3O2S/c23-17(20-13-19(24)9-5-2-6-10-19)16-12-25-18-21-15(11-22(16)18)14-7-3-1-4-8-14/h1,3-4,7-8,11-12,24H,2,5-6,9-10,13H2,(H,20,23)
• InChIKey: ZRKKQCZJKMUNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-hydroxycyclohexyl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[(1-hydroxycyclohexyl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[(1-hydroxycyclohexyl)methyl]-6-phenylimidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29978
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.851945
• LogD (pH = 7.4): 2.8535604
• Log P: 2.8535812
• 摩尔折射率: 109.3253 cm^3
• 极化性: 38.543205 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.09
• LOG S: -5.74
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 4