N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide

• ChemBase编号: 837259
• 分子式: C13H15N3O2S2
• 平均质量: 309.4071
• 单一同位素质量: 309.06056874
• SMILES: c12nc(cn1CCS2)CNC(=O)c1sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C13H15N3O2S2/c1-18-8-10-2-3-11(20-10)12(17)14-6-9-7-16-4-5-19-13(16)15-9/h2-3,7H,4-6,8H2,1H3,(H,14,17)
• InChIKey: WVLHQRHGVNQBRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-5-(methoxymethyl)thiophene-2-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-5-(methoxymethyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.722448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.71903
• LogD (pH = 7.4): 1.7605103
• Log P: 1.7610675
• 摩尔折射率: 80.6825 cm^3
• 极化性: 30.458086 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.97
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5