3-(3,5-dimethylphenyl)-N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)propanamide

• ChemBase编号: 514807
• 分子式: C15H19NO3S
• 平均质量: 293.38126
• 单一同位素质量: 293.10856447
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCc1cc(cc(c1)C)C
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCc1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19NO3S/c1-11-7-12(2)9-13(8-11)3-4-15(17)16-14-5-6-20(18,19)10-14/h5-9,14H,3-4,10H2,1-2H3,(H,16,17)
• InChIKey: MHXDDUGMDWRHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.953551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5953873
• LogD (pH = 7.4): 1.5953872
• Log P: 1.5953873
• 摩尔折射率: 79.229 cm^3
• 极化性: 31.165396 Å^3
• 极化表面积: 63.24 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.26
• 极化表面积: 63.24 Å^2
• 可自由旋转的化学键: 4