6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 436684
• 分子式: C18H16FN5O3S
• 平均质量: 401.4147432
• 单一同位素质量: 401.09578862
• SMILES: n12c(C(=O)N(Cc3nc(no3)C)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(Cc1onc(n1)C)C
• InChI: InChI=1S/C18H16FN5O3S/c1-10-20-16(27-22-10)8-23(2)17(25)14-9-28-18-21-13(7-24(14)18)11-4-5-15(26-3)12(19)6-11/h4-7,9H,8H2,1-3H3
• InChIKey: BTPMTUXWYYBFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(3-fluoro-4-methoxyphenyl)-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2230217
• LogD (pH = 7.4): 2.2245624
• Log P: 2.224582
• 摩尔折射率: 112.8856 cm^3
• 极化性: 38.214252 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.66
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5