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

• ChemBase编号: 432105
• 分子式: C18H18ClN3O3S2
• 平均质量: 423.93682
• 单一同位素质量: 423.04781113
• SMILES: n12c(C(=O)NC(C(=O)OC)CCSC)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: CSCCC(C(=O)OC)NC(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H18ClN3O3S2/c1-25-17(24)13(7-8-26-2)20-16(23)15-10-27-18-21-14(9-22(15)18)11-3-5-12(19)6-4-11/h3-6,9-10,13H,7-8H2,1-2H3,(H,20,23)
• InChIKey: VQTTZDIKRCSNGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.046422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.26714
• LogD (pH = 7.4): 3.268738
• Log P: 3.2687585
• 摩尔折射率: 119.3703 cm^3
• 极化性: 42.548183 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -7.05
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6