methyl (2S)-2-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-phenylpropanoate

• ChemBase编号: 412718
• 分子式: C22H18FN3O3S
• 平均质量: 423.4600232
• 单一同位素质量: 423.10529067
• SMILES: n12c(C(=O)N[C@H](C(=O)OC)Cc3ccccc3)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1csc2n1cc(n2)c1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C22H18FN3O3S/c1-29-21(28)17(11-14-5-3-2-4-6-14)24-20(27)19-13-30-22-25-18(12-26(19)22)15-7-9-16(23)10-8-15/h2-10,12-13,17H,11H2,1H3,(H,24,27)/t17-/m0/s1
• InChIKey: AKMMQTFBOXJABV-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-phenylpropanoate
• IUPAC传统名: methyl (2S)-2-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-phenylpropanoate
• 别名: methyl N-{[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-L-phenylalaninate

理论计算性质

JChem

• Acid pKa: 15.045122
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8106904
• LogD (pH = 7.4): 3.8122933
• Log P: 3.8123138
• 摩尔折射率: 122.3122 cm^3
• 极化性: 43.164665 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.72
• LOG S: -6.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6