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

• ChemBase编号: 573177
• 分子式: C19H16N4O3S
• 平均质量: 380.42034
• 单一同位素质量: 380.09431139
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCc1cnccc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H16N4O3S/c1-12-22-16-7-14(4-5-18(16)27-12)25-11-15-8-17(23-26-15)19(24)21-10-13-3-2-6-20-9-13/h2-9H,10-11H2,1H3,(H,21,24)
• InChIKey: BNZAJZOCMIUTAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.097109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.979114
• LogD (pH = 7.4): 2.0537903
• Log P: 2.0548522
• 摩尔折射率: 100.0235 cm^3
• 极化性: 38.866184 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.62
• LOG S: -5.12
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6