4-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 441254
• 分子式: C10H9ClF3N3O3S2
• 平均质量: 375.7749696
• 单一同位素质量: 374.9725955
• SMILES: c1(S(=O)(=O)N2CC(C(F)(F)F)OCC2)n2c(nc1Cl)scc2
• Canonical SMILES: Clc1nc2n(c1S(=O)(=O)N1CCOC(C1)C(F)(F)F)ccs2
• InChI: InChI=1S/C10H9ClF3N3O3S2/c11-7-8(17-2-4-21-9(17)15-7)22(18,19)16-1-3-20-6(5-16)10(12,13)14/h2,4,6H,1,3,5H2
• InChIKey: JRTVQGCDHFAROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}sulfonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{6-chloroimidazo[2,1-b][1,3]thiazol-5-ylsulfonyl}-2-(trifluoromethyl)morpholine
• 别名: 6-chloro-5-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.556509
• LogD (pH = 7.4): 1.5565094
• Log P: 1.5565094
• 摩尔折射率: 84.7779 cm^3
• 极化性: 28.344536 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 3.19
• LOG S: -4.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2