N-benzyl-6-(2,5-dimethylphenyl)-N-(2-hydroxyethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 410967
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: n12c(C(=O)N(Cc3ccccc3)CCO)csc1nc(c2)c1c(ccc(c1)C)C
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1cc(C)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2S/c1-16-8-9-17(2)19(12-16)20-14-26-21(15-29-23(26)24-20)22(28)25(10-11-27)13-18-6-4-3-5-7-18/h3-9,12,14-15,27H,10-11,13H2,1-2H3
• InChIKey: LRDOYZXWBDKBBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.10397
• LogD (pH = 7.4): 4.105514
• Log P: 4.105534
• 摩尔折射率: 128.0132 cm^3
• 极化性: 45.028404 Å^3
• 极化表面积: 57.84 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: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.98
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 6