N-(oxolan-2-ylmethyl)-N-propyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 700241
• 分子式: C21H22F3N3O2S
• 平均质量: 437.4784896
• 单一同位素质量: 437.13848262
• SMILES: n12c(C(=O)N(CC3OCCC3)CCC)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCN(C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F)CC1CCCO1
• InChI: InChI=1S/C21H22F3N3O2S/c1-2-8-26(11-16-7-4-9-29-16)19(28)18-13-30-20-25-17(12-27(18)20)14-5-3-6-15(10-14)21(22,23)24/h3,5-6,10,12-13,16H,2,4,7-9,11H2,1H3
• InChIKey: SFUUJSZUNMRJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-propyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-propyl-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-propyl-N-(tetrahydro-2-furanylmethyl)-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2184978
• LogD (pH = 7.4): 4.220068
• Log P: 4.220088
• 摩尔折射率: 120.5269 cm^3
• 极化性: 41.517105 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.57
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4