6-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 678703
• 分子式: C16H16ClN3O3S
• 平均质量: 365.83454
• 单一同位素质量: 365.06009007
• SMILES: n12c(C(=O)N(CCO)CCO)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)CCO
• InChI: InChI=1S/C16H16ClN3O3S/c17-12-3-1-11(2-4-12)13-9-20-14(10-24-16(20)18-13)15(23)19(5-7-21)6-8-22/h1-4,9-10,21-22H,5-8H2
• InChIKey: MNRUFKWRPBAFHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.27241
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2665651
• LogD (pH = 7.4): 1.2681406
• Log P: 1.2681606
• 摩尔折射率: 104.4153 cm^3
• 极化性: 36.288567 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.67
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 6