methyl (2S)-2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanoate

• ChemBase编号: 455551
• 分子式: C18H18FN3O4S
• 平均质量: 391.4166232
• 单一同位素质量: 391.10020529
• SMILES: c1(n2c(nc(c2)c2cc(c(cc2)OC)F)sc1)C(=O)N([C@H](C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@@H](N(C(=O)c1csc2n1cc(n2)c1ccc(c(c1)F)OC)C)C
• InChI: InChI=1S/C18H18FN3O4S/c1-10(17(24)26-4)21(2)16(23)14-9-27-18-20-13(8-22(14)18)11-5-6-15(25-3)12(19)7-11/h5-10H,1-4H3/t10-/m0/s1
• InChIKey: JVCNPFSKOZKPCQ-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanoate
• IUPAC传统名: methyl (2S)-2-{1-[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]-N-methylformamido}propanoate
• 别名: methyl N-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-N-methyl-L-alaninate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2204201
• LogD (pH = 7.4): 2.2219725
• Log P: 2.2219923
• 摩尔折射率: 109.0531 cm^3
• 极化性: 38.008133 Å^3
• 极化表面积: 73.14 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: 0
• Log P: 2.55
• LOG S: -4.23
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 6