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

• ChemBase编号: 857450
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: n12c(C(=O)N[C@H](C(=O)N)[C@H](O)C)csc1nc(c2)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1cn2c(n1)scc2C(=O)N[C@H](C(=O)N)[C@H](O)C
• InChI: InChI=1S/C18H20N4O3S/c1-3-11-4-6-12(7-5-11)13-8-22-14(9-26-18(22)20-13)17(25)21-15(10(2)23)16(19)24/h4-10,15,23H,3H2,1-2H3,(H2,19,24)(H,21,25)/t10-,15+/m1/s1
• InChIKey: WWMRYACYSCMAHB-BMIGLBTASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.337152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3864795
• LogD (pH = 7.4): 1.3880835
• Log P: 1.388104
• 摩尔折射率: 110.1346 cm^3
• 极化性: 38.58267 Å^3
• 极化表面积: 109.72 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: 4
• 质子供体: 3
• Log P: 3.42
• LOG S: -4.84
• 极化表面积: 109.72 Å^2
• 可自由旋转的化学键: 6