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

• ChemBase编号: 655582
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c1(c(c2nc3c([nH]2)cccc3)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)cccc3)ccs2
• InChI: InChI=1S/C19H19N5O2S/c1-11-9-23(10-12(2)26-11)18(25)15-16(24-7-8-27-19(24)22-15)17-20-13-5-3-4-6-14(13)21-17/h3-8,11-12H,9-10H2,1-2H3,(H,20,21)/t11-,12+
• InChIKey: CDVSWOWFXPUKKA-TXEJJXNPSA-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}-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}-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)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.517313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3007681
• LogD (pH = 7.4): 2.3221974
• Log P: 2.3227727
• 摩尔折射率: 123.8139 cm^3
• 极化性: 40.42009 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: 2.25
• LOG S: -5.0
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 2