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

• ChemBase编号: 319810
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: S1(=O)(=O)CC(NC(=O)c2noc(c2)CN(Cc2ccccc2)C)C=C1
• Canonical SMILES: CN(Cc1ccccc1)Cc1onc(c1)C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H19N3O4S/c1-20(10-13-5-3-2-4-6-13)11-15-9-16(19-24-15)17(21)18-14-7-8-25(22,23)12-14/h2-9,14H,10-12H2,1H3,(H,18,21)
• InChIKey: SECHOCICQBPERE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.093471386
• LogD (pH = 7.4): 0.47229034
• Log P: 0.4800773
• 摩尔折射率: 94.597 cm^3
• 极化性: 36.41467 Å^3
• 极化表面积: 92.51 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: -0.44
• LOG S: -2.77
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6