N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 639843
• 分子式: C23H20FN5OS
• 平均质量: 433.5012032
• 单一同位素质量: 433.13725951
• SMILES: n12c(C(=O)N(CCc3nc4c([nH]3)ccc(c4)F)C)csc1nc(c2)c1c(C)cccc1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCN(C(=O)c1csc2n1cc(n2)c1ccccc1C)C
• InChI: InChI=1S/C23H20FN5OS/c1-14-5-3-4-6-16(14)19-12-29-20(13-31-23(29)27-19)22(30)28(2)10-9-21-25-17-8-7-15(24)11-18(17)26-21/h3-8,11-13H,9-10H2,1-2H3,(H,25,26)
• InChIKey: YRGWGZMRLYXQED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(5-fluoro-1H-benzimidazol-2-yl)ethyl]-N-methyl-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.882202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7897265
• LogD (pH = 7.4): 4.017416
• Log P: 4.0213537
• 摩尔折射率: 129.833 cm^3
• 极化性: 46.608055 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 3.71
• LOG S: -7.31
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5