N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 376119
• 分子式: C15H17N3O2S2
• 平均质量: 335.44438
• 单一同位素质量: 335.0762188
• SMILES: c1(nc2n(c1)ccs2)C(=O)N(Cc1sc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cn2c(n1)scc2)Cc1ccc(s1)C
• InChI: InChI=1S/C15H17N3O2S2/c1-11-3-4-12(22-11)9-17(5-7-20-2)14(19)13-10-18-6-8-21-15(18)16-13/h3-4,6,8,10H,5,7,9H2,1-2H3
• InChIKey: LHCHZJZXLHNAOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(5-methylthiophen-2-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(2-methoxyethyl)-N-[(5-methyl-2-thienyl)methyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7133017
• LogD (pH = 7.4): 2.713333
• Log P: 2.7133334
• 摩尔折射率: 99.6145 cm^3
• 极化性: 32.956055 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6