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

• ChemBase编号: 842937
• 分子式: C20H21N5O2S
• 平均质量: 395.47804
• 单一同位素质量: 395.14159594
• SMILES: c1(c(nc2n1ccs2)C(=O)N1C[C@H](O[C@H](C1)C)C)c1nc2c(n1C)cccc2
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1nc2n(c1c1nc3c(n1C)cccc3)ccs2
• InChI: InChI=1S/C20H21N5O2S/c1-12-10-24(11-13(2)27-12)19(26)16-17(25-8-9-28-20(25)22-16)18-21-14-6-4-5-7-15(14)23(18)3/h4-9,12-13H,10-11H2,1-3H3/t12-,13+
• InChIKey: PYLBTCJFVMGLSG-BETUJISGSA-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}-1-methyl-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}-1-methyl-1,3-benzodiazole
• 别名: 2-(6-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]carbonyl}imidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5298457
• LogD (pH = 7.4): 2.5462353
• Log P: 2.5464487
• 摩尔折射率: 128.7106 cm^3
• 极化性: 42.180233 Å^3
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.89
• LOG S: -5.66
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 2