N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 582275
• 分子式: C14H18N4O4S
• 平均质量: 338.38212
• 单一同位素质量: 338.10487608
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Cn1c(=O)cc(cn1)N1CCCC1
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N1CCCC1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H18N4O4S/c19-13(16-11-3-6-23(21,22)10-11)9-18-14(20)7-12(8-15-18)17-4-1-2-5-17/h3,6-8,11H,1-2,4-5,9-10H2,(H,16,19)
• InChIKey: JPGVRJRFRXAWGR-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-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-[6-oxo-4-(1-pyrrolidinyl)-1(6H)-pyridazinyl]acetamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -2.63
• LOG S: -0.73
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): -2.000911
• LogD (pH = 7.4): -2.000912
• Log P: -2.000911
• 摩尔折射率: 85.3574 cm^3
• 极化性: 32.435776 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.001031
• 质子受体: 6
• 质子供体: 1