6-(2-chlorophenyl)-N-(2,5-dihydroxy-2-methylpentyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 460533
• 分子式: C18H20ClN3O3S
• 平均质量: 393.8877
• 单一同位素质量: 393.0913902
• SMILES: n12c(nc(c2)c2c(Cl)cccc2)scc1C(=O)NCC(O)(CCCO)C
• Canonical SMILES: OCCCC(CNC(=O)c1csc2n1cc(n2)c1ccccc1Cl)(O)C
• InChI: InChI=1S/C18H20ClN3O3S/c1-18(25,7-4-8-23)11-20-16(24)15-10-26-17-21-14(9-22(15)17)12-5-2-3-6-13(12)19/h2-3,5-6,9-10,23,25H,4,7-8,11H2,1H3,(H,20,24)
• InChIKey: QIVHCKMHXGAKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-N-(2,5-dihydroxy-2-methylpentyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-N-(2,5-dihydroxy-2-methylpentyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-chlorophenyl)-N-(2,5-dihydroxy-2-methylpentyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.477426
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.960723
• LogD (pH = 7.4): 1.9621327
• Log P: 1.9621507
• 摩尔折射率: 113.337 cm^3
• 极化性: 39.967995 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 7