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

• ChemBase编号: 643736
• 分子式: C17H15N5O3S
• 平均质量: 369.3977
• 单一同位素质量: 369.08956037
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1ncc[nH]1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H15N5O3S/c1-10-21-13-6-11(2-3-15(13)26-10)24-9-12-7-14(22-25-12)17(23)20-8-16-18-4-5-19-16/h2-7H,8-9H2,1H3,(H,18,19)(H,20,23)
• InChIKey: ZZQUIGLVXRCWGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.98904
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5907259
• LogD (pH = 7.4): 1.2021506
• Log P: 1.2272211
• 摩尔折射率: 94.4622 cm^3
• 极化性: 36.616127 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -3.22
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6