methyl 2-{[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-(methylsulfanyl)butanoate

• ChemBase编号: 389037
• 分子式: C19H21N3O4S2
• 平均质量: 419.51774
• 单一同位素质量: 419.09734817
• SMILES: n12c(C(=O)NC(C(=O)OC)CCSC)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1csc2n1cc(n2)c1ccccc1OC
• InChI: InChI=1S/C19H21N3O4S2/c1-25-16-7-5-4-6-12(16)14-10-22-15(11-28-19(22)21-14)17(23)20-13(8-9-27-3)18(24)26-2/h4-7,10-11,13H,8-9H2,1-3H3,(H,20,23)
• InChIKey: CNJQYKBYTWABOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl 2-{[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-4-(methylsulfanyl)butanoate
• 别名: methyl N-{[6-(2-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}methioninate

理论计算性质

JChem

• Acid pKa: 15.018919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5057356
• LogD (pH = 7.4): 2.5070262
• Log P: 2.5070426
• 摩尔折射率: 121.0287 cm^3
• 极化性: 43.18704 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6