6-(4-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 717540
• 分子式: C18H18FN3O2S
• 平均质量: 359.4178232
• 单一同位素质量: 359.11037605
• SMILES: n12c(C(=O)N(CC3OCCC3)C)csc1nc(c2)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)scc2C(=O)N(CC1CCCO1)C
• InChI: InChI=1S/C18H18FN3O2S/c1-21(9-14-3-2-8-24-14)17(23)16-11-25-18-20-15(10-22(16)18)12-4-6-13(19)7-5-12/h4-7,10-11,14H,2-3,8-9H2,1H3
• InChIKey: AGCVRKKNIISAIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(4-fluorophenyl)-N-methyl-N-(tetrahydrofuran-2-ylmethyl)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): 2.6039982
• LogD (pH = 7.4): 2.6055906
• Log P: 2.6056108
• 摩尔折射率: 105.497 cm^3
• 极化性: 36.46009 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.74
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4