3-(methoxymethyl)-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine

• ChemBase编号: 533962
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(C(=O)N3CC(CC3)COC)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCC1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c1-27-10-12-5-6-24(8-12)17(26)16-11-28-18-23-15(9-25(16)18)13-3-2-4-14(7-13)19(20,21)22/h2-4,7,9,11-12H,5-6,8,10H2,1H3
• InChIKey: BIQFYMKAXYKDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methoxymethyl)-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine
• IUPAC传统名: 3-(methoxymethyl)-1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}pyrrolidine
• 别名: 3-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9393528
• LogD (pH = 7.4): 2.9409232
• Log P: 2.9409435
• 摩尔折射率: 111.5933 cm^3
• 极化性: 37.87279 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -6.2
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3