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

• ChemBase编号: 562887
• 分子式: C18H18FN3O3S
• 平均质量: 375.4172232
• 单一同位素质量: 375.10529067
• SMILES: n12c(C(=O)N[C@H](C(=O)OC)C(C)C)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C18H18FN3O3S/c1-10(2)15(17(24)25-3)21-16(23)14-9-26-18-20-13(8-22(14)18)11-5-4-6-12(19)7-11/h4-10,15H,1-3H3,(H,21,23)/t15-/m0/s1
• InChIKey: NGXSWPNMDJMIKR-HNNXBMFYSA-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}-3-methylbutanoate
• IUPAC传统名: methyl (2S)-2-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-methylbutanoate
• 别名: methyl N-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-valinate

理论计算性质

JChem

• Acid pKa: 15.037394
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0419004
• LogD (pH = 7.4): 3.0434628
• Log P: 3.0434828
• 摩尔折射率: 106.6888 cm^3
• 极化性: 37.292866 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: 4.23
• LOG S: -5.66
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4