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

• ChemBase编号: 389142
• 分子式: C20H20N4O2S2
• 平均质量: 412.5284
• 单一同位素质量: 412.1027679
• SMILES: n12c(nc(c2)c2cc(OC)ccc2)scc1C(=O)NCCCc1c(ncs1)C
• Canonical SMILES: COc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCCc1scnc1C
• InChI: InChI=1S/C20H20N4O2S2/c1-13-18(28-12-22-13)7-4-8-21-19(25)17-11-27-20-23-16(10-24(17)20)14-5-3-6-15(9-14)26-2/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,21,25)
• InChIKey: QPXAPTQOCWOCEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0413308
• LogD (pH = 7.4): 3.0432534
• Log P: 3.043278
• 摩尔折射率: 122.299 cm^3
• 极化性: 42.94516 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.91
• LOG S: -6.38
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6