2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 755201
• 分子式: C15H13N7O3S
• 平均质量: 371.37382
• 单一同位素质量: 371.08005831
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCc1nnn[nH]1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCc1nnn[nH]1
• InChI: InChI=1S/C15H13N7O3S/c1-8-17-10-4-9(2-3-12(10)26-8)24-7-14-18-11(6-25-14)15(23)16-5-13-19-21-22-20-13/h2-4,6H,5,7H2,1H3,(H,16,23)(H,19,20,21,22)
• InChIKey: NQVWHKUNPQZYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(1H-tetrazol-5-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.1271296
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8700168
• LogD (pH = 7.4): -1.27091
• Log P: 0.03333722
• 摩尔折射率: 92.4849 cm^3
• 极化性: 34.95041 Å^3
• 极化表面积: 131.71 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: 8
• 质子供体: 2
• Log P: -0.74
• LOG S: -2.58
• 极化表面积: 131.71 Å^2
• 可自由旋转的化学键: 6