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

• ChemBase编号: 628961
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(noc(c1)COc1cc2nc(sc2cc1)C)C(=O)NCCc1c[nH]nc1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1onc(c1)C(=O)NCCc1c[nH]nc1
• InChI: InChI=1S/C18H17N5O3S/c1-11-22-15-6-13(2-3-17(15)27-11)25-10-14-7-16(23-26-14)18(24)19-5-4-12-8-20-21-9-12/h2-3,6-9H,4-5,10H2,1H3,(H,19,24)(H,20,21)
• InChIKey: UJYLHUMBYVZCQV-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-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-[2-(1H-pyrazol-4-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.173235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8620182
• LogD (pH = 7.4): 1.865321
• Log P: 1.8653699
• 摩尔折射率: 100.6228 cm^3
• 极化性: 38.44257 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.59
• LOG S: -2.49
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7