methyl (2S)-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-2-phenylacetate

• ChemBase编号: 528379
• 分子式: C21H16FN3O3S
• 平均质量: 409.4334432
• 单一同位素质量: 409.08964061
• SMILES: n12c(C(=O)N[C@H](C(=O)OC)c3ccccc3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C21H16FN3O3S/c1-28-20(27)18(13-6-3-2-4-7-13)24-19(26)17-12-29-21-23-16(11-25(17)21)14-8-5-9-15(22)10-14/h2-12,18H,1H3,(H,24,26)/t18-/m0/s1
• InChIKey: XZAJHMSAOJLJHU-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-2-phenylacetate
• 别名: methyl (2S)-({[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}amino)(phenyl)acetate

理论计算性质

JChem

• Acid pKa: 15.007683
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.522078
• LogD (pH = 7.4): 3.5236328
• Log P: 3.5236526
• 摩尔折射率: 117.5572 cm^3
• 极化性: 41.32834 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5