3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

• ChemBase编号: 858616
• 分子式: C15H18N4O4S
• 平均质量: 350.39282
• 单一同位素质量: 350.10487608
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(N2C(=O)N(CC2)C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H18N4O4S/c1-18-7-8-19(15(18)21)13-4-2-11(3-5-13)16-14(20)17-12-6-9-24(22,23)10-12/h2-6,9,12H,7-8,10H2,1H3,(H2,16,17,20)
• InChIKey: PFPHWNWZRSTQPC-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-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.585451
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7586068
• LogD (pH = 7.4): -0.7586071
• Log P: -0.7586068
• 摩尔折射率: 89.4355 cm^3
• 极化性: 34.14083 Å^3
• 极化表面积: 98.82 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: -0.33
• LOG S: -2.78
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 3