N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 649284
• 分子式: C17H15N3O5S2
• 平均质量: 405.4481
• 单一同位素质量: 405.0453126
• SMILES: S1(=O)(=O)CC(NC(=O)c2nc(oc2)COc2cc3nc(sc3cc2)C)C=C1
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H15N3O5S2/c1-10-18-13-6-12(2-3-15(13)26-10)24-8-16-20-14(7-25-16)17(21)19-11-4-5-27(22,23)9-11/h2-7,11H,8-9H2,1H3,(H,19,21)
• InChIKey: WOGUBBKCESXYLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.326685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3716423
• LogD (pH = 7.4): 0.37476665
• Log P: 0.37481126
• 摩尔折射率: 96.7458 cm^3
• 极化性: 38.989132 Å^3
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.54
• LOG S: -3.0
• 极化表面积: 111.39 Å^2
• 可自由旋转的化学键: 5