6-(2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 335946
• 分子式: C19H17N3O2S2
• 平均质量: 383.48718
• 单一同位素质量: 383.0762188
• SMILES: n12c(C(=O)N(Cc3sccc3)C)csc1nc(c2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1nc2n(c1)c(cs2)C(=O)N(Cc1cccs1)C
• InChI: InChI=1S/C19H17N3O2S2/c1-21(10-13-6-5-9-25-13)18(23)16-12-26-19-20-15(11-22(16)19)14-7-3-4-8-17(14)24-2/h3-9,11-12H,10H2,1-2H3
• InChIKey: DNVBGPQFQUOQJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-methyl-N-(2-thienylmethyl)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): 3.5227132
• LogD (pH = 7.4): 3.523987
• Log P: 3.5240033
• 摩尔折射率: 114.9916 cm^3
• 极化性: 40.21639 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 3.05
• LOG S: -5.16
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4