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

• ChemBase编号: 636381
• 分子式: C17H16N4O4S
• 平均质量: 372.39834
• 单一同位素质量: 372.08922601
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NC1C(=O)NCC1
• Canonical SMILES: O=C1NCCC1NC(=O)c1coc(n1)COc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C17H16N4O4S/c1-9-19-12-6-10(2-3-14(12)26-9)24-8-15-20-13(7-25-15)17(23)21-11-4-5-18-16(11)22/h2-3,6-7,11H,4-5,8H2,1H3,(H,18,22)(H,21,23)
• InChIKey: OLPIRBXQMCLDEY-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-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide
• 别名: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2-oxopyrrolidin-3-yl)-1,3-oxazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 2
• Log P: -1.85
• LOG S: -1.65

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.159178
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27050173
• LogD (pH = 7.4): 0.27362397
• Log P: 0.2736707
• 摩尔折射率: 91.7299 cm^3
• 极化性: 36.2448 Å^3
• 极化表面积: 106.35 Å^2