N-ethyl-N-(2-hydroxyethyl)-6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 710872
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: n12c(C(=O)N(CCO)CC)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: OCCN(C(=O)c1csc2n1cc(n2)c1ccccc1OC)CC
• InChI: InChI=1S/C17H19N3O3S/c1-3-19(8-9-21)16(22)14-11-24-17-18-13(10-20(14)17)12-6-4-5-7-15(12)23-2/h4-7,10-11,21H,3,8-9H2,1-2H3
• InChIKey: ZFZMBHVAURLECP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5520641
• LogD (pH = 7.4): 1.5533384
• Log P: 1.5533546
• 摩尔折射率: 104.53 cm^3
• 极化性: 36.28013 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.32
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6