N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-N'-(2-fluoro-5-methylphenyl)butanediamide

• ChemBase编号: 466190
• 分子式: C15H17FN2O4S
• 平均质量: 340.3698832
• 单一同位素质量: 340.08930625
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)CCC(=O)Nc1c(ccc(c1)C)F
• Canonical SMILES: O=C(NC1C=CS(=O)(=O)C1)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C15H17FN2O4S/c1-10-2-3-12(16)13(8-10)18-15(20)5-4-14(19)17-11-6-7-23(21,22)9-11/h2-3,6-8,11H,4-5,9H2,1H3,(H,17,19)(H,18,20)
• InChIKey: DVYDUUIRVIWSKQ-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)-N'-(2-fluoro-5-methylphenyl)butanediamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-N'-(2-fluoro-5-methylphenyl)succinamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-(2-fluoro-5-methylphenyl)succinamide

理论计算性质

JChem

• Acid pKa: 11.917265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2049239
• LogD (pH = 7.4): 0.20491162
• Log P: 0.20492409
• 摩尔折射率: 84.2519 cm^3
• 极化性: 32.2322 Å^3
• 极化表面积: 92.34 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.86
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 5