2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-5-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 348588
• 分子式: C19H18FN5O2S
• 平均质量: 399.4419232
• 单一同位素质量: 399.11652406
• SMILES: c1(c(c2nc3c([nH]2)ccc(c3)F)n2c(n1)scc2)C(=O)N1C[C@H](O[C@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1c1nc3c([nH]1)ccc(c3)F)ccs2
• InChI: InChI=1S/C19H18FN5O2S/c1-10-8-24(9-11(2)27-10)18(26)15-16(25-5-6-28-19(25)23-15)17-21-13-4-3-12(20)7-14(13)22-17/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)/t10-,11+
• InChIKey: VJYJOBXLWKTXEG-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-5-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{6-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}-5-fluoro-1H-1,3-benzodiazole
• 别名: 2-(6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.591271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4429905
• LogD (pH = 7.4): 2.4649384
• Log P: 2.4654746
• 摩尔折射率: 124.0303 cm^3
• 极化性: 40.11432 Å^3
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.45
• LOG S: -5.31
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2