6-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 429992
• 分子式: C22H20FN3O2S
• 平均质量: 409.4765032
• 单一同位素质量: 409.12602612
• SMILES: c1(n2c(nc(c2)c2cc(F)ccc2)sc1)C(=O)N(C(c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)c1csc2n1cc(n2)c1cccc(c1)F)C)C
• InChI: InChI=1S/C22H20FN3O2S/c1-14(15-7-9-18(28-3)10-8-15)25(2)21(27)20-13-29-22-24-19(12-26(20)22)16-5-4-6-17(23)11-16/h4-14H,1-3H3
• InChIKey: OHZDUUUAQHHCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylimidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluorophenyl)-N-[1-(4-methoxyphenyl)ethyl]-N-methylimidazo[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): 4.168839
• LogD (pH = 7.4): 4.170379
• Log P: 4.1703987
• 摩尔折射率: 122.7369 cm^3
• 极化性: 43.0531 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: 4.33
• LOG S: -5.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4