methyl 2-{1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}acetate

• ChemBase编号: 436425
• 分子式: C16H14ClN3O3S
• 平均质量: 363.81866
• 单一同位素质量: 363.04444
• SMILES: n12c(C(=O)N(CC(=O)OC)C)csc1nc(c2)c1ccc(cc1)Cl
• Canonical SMILES: COC(=O)CN(C(=O)c1csc2n1cc(n2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H14ClN3O3S/c1-19(8-14(21)23-2)15(22)13-9-24-16-18-12(7-20(13)16)10-3-5-11(17)6-4-10/h3-7,9H,8H2,1-2H3
• InChIKey: GZQDOLBDSRHBRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2706506
• LogD (pH = 7.4): 2.272222
• Log P: 2.272242
• 摩尔折射率: 102.6844 cm^3
• 极化性: 35.817524 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.64
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4