(2S,3R)-2-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide

• ChemBase编号: 641562
• 分子式: C17H17FN4O4S
• 平均质量: 392.4046832
• 单一同位素质量: 392.09545426
• SMILES: n12c(C(=O)N[C@H](C(=O)N)[C@H](O)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C17H17FN4O4S/c1-8(23)14(15(19)24)21-16(25)12-7-27-17-20-11(6-22(12)17)9-3-4-13(26-2)10(18)5-9/h3-8,14,23H,1-2H3,(H2,19,24)(H,21,25)/t8-,14+/m1/s1
• InChIKey: ULNJERJMRDNADZ-CLAHSXSESA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-2-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide
• IUPAC传统名: (2S,3R)-2-{[6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]formamido}-3-hydroxybutanamide
• 别名: N-[(1S,2R)-1-(aminocarbonyl)-2-hydroxypropyl]-6-(3-fluoro-4-methoxyphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.327181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.41354486
• LogD (pH = 7.4): 0.41512436
• Log P: 0.4151446
• 摩尔折射率: 107.172 cm^3
• 极化性: 37.272808 Å^3
• 极化表面积: 118.95 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: 3
• Log P: 2.21
• LOG S: -3.95
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 6