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

• ChemBase编号: 552075
• 分子式: C16H15N7O3S
• 平均质量: 385.4004
• 单一同位素质量: 385.09570838
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C16H15N7O3S/c1-8(15-20-22-23-21-15)17-16(24)12-6-26-14(19-12)7-25-10-3-4-13-11(5-10)18-9(2)27-13/h3-6,8H,7H2,1-2H3,(H,17,24)(H,20,21,22,23)
• InChIKey: FPVGRYNIRWAXHN-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-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0624347
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.3395458
• LogD (pH = 7.4): -0.7033986
• Log P: 0.5758408
• 摩尔折射率: 96.9788 cm^3
• 极化性: 36.774998 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: -0.39
• LOG S: -2.98
• 极化表面积: 131.71 Å^2
• 可自由旋转的化学键: 6