6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 628418
• 分子式: C15H13N7O2S
• 平均质量: 355.37442
• 单一同位素质量: 355.08514369
• SMILES: n12c(nc(c2)c2c(OC)cccc2)scc1C(=O)NCc1nnn[nH]1
• Canonical SMILES: COc1ccccc1c1cn2c(n1)scc2C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H13N7O2S/c1-24-12-5-3-2-4-9(12)10-7-22-11(8-25-15(22)17-10)14(23)16-6-13-18-20-21-19-13/h2-5,7-8H,6H2,1H3,(H,16,23)(H,18,19,20,21)
• InChIKey: NYVUDOQXXFAMEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: 6-(2-methoxyphenyl)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: 6-(2-methoxyphenyl)-N-(1H-tetrazol-5-ylmethyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1187277
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.48526478
• LogD (pH = 7.4): -0.88649017
• Log P: 0.45071712
• 摩尔折射率: 104.7926 cm^3
• 极化性: 34.85073 Å^3
• 极化表面积: 110.09 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: 6
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.0
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 5