1-(5-methanesulfonyl-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 791681
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCN2C(=O)NCC2)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCCN1CCNC1=O
• InChI: InChI=1S/C14H20N4O4S/c1-10-3-4-11(23(2,21)22)9-12(10)17-13(19)15-5-7-18-8-6-16-14(18)20/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H2,15,17,19)
• InChIKey: ZPQGCWFHARHULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.953572
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.58103895
• LogD (pH = 7.4): -0.58104
• Log P: -0.5810389
• 摩尔折射率: 87.4339 cm^3
• 极化性: 33.17967 Å^3
• 极化表面积: 107.61 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: 3
• Log P: -0.72
• LOG S: -2.38
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5