3-(dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase编号: 791435
• 分子式: C12H16N2O4S
• 平均质量: 284.33144
• 单一同位素质量: 284.083078
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1c(C)noc1C
• InChI: InChI=1S/C12H16N2O4S/c1-8-11(9(2)18-14-8)3-4-12(15)13-10-5-6-19(16,17)7-10/h5-6,10H,3-4,7H2,1-2H3,(H,13,15)
• InChIKey: USNGNSIIFLMGGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(1,1-dioxido-2,3-dihydro-3-thienyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.112859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7360324
• LogD (pH = 7.4): -0.7359799
• Log P: -0.7359785
• 摩尔折射率: 70.3298 cm^3
• 极化性: 27.254742 Å^3
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.74
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4