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

• ChemBase编号: 613800
• 分子式: C19H18FN5O2S
• 平均质量: 399.4419232
• 单一同位素质量: 399.11652406
• SMILES: n12c(C(=O)N(Cc3nc(c[nH]3)C)C)csc1nc(c2)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1cn2c(n1)scc2C(=O)N(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H18FN5O2S/c1-11-7-21-17(22-11)9-24(2)18(26)15-10-28-19-23-14(8-25(15)19)12-4-5-16(27-3)13(20)6-12/h4-8,10H,9H2,1-3H3,(H,21,22)
• InChIKey: FOIFKFYTPSGWSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2100185
• LogD (pH = 7.4): 1.8206666
• Log P: 1.8398904
• 摩尔折射率: 115.1914 cm^3
• 极化性: 39.84322 Å^3
• 极化表面积: 75.52 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: 5
• 质子供体: 1
• Log P: 2.32
• LOG S: -5.51
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4