3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 466332
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H17N3O4S/c19-14-5-2-7-18(14)13-4-1-3-11(9-13)16-15(20)17-12-6-8-23(21,22)10-12/h1,3-4,6,8-9,12H,2,5,7,10H2,(H2,16,17,20)
• InChIKey: OAONWIPHNXNYAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.223507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4738855
• LogD (pH = 7.4): -0.47388613
• Log P: -0.4738855
• 摩尔折射率: 85.8297 cm^3
• 极化性: 32.98443 Å^3
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.82
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 3