1-(2-fluoro-5-methanesulfonamidophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea

• ChemBase编号: 855128
• 分子式: C13H18FN5O4S
• 平均质量: 359.3765232
• 单一同位素质量: 359.1063533
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCN2C(=O)NCC2)c(cc1)F)C
• Canonical SMILES: O=C(Nc1cc(ccc1F)NS(=O)(=O)C)NCCN1CCNC1=O
• InChI: InChI=1S/C13H18FN5O4S/c1-24(22,23)18-9-2-3-10(14)11(8-9)17-12(20)15-4-6-19-7-5-16-13(19)21/h2-3,8,18H,4-7H2,1H3,(H,16,21)(H2,15,17,20)
• InChIKey: VKIJGVCUUABKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(2-fluoro-5-methanesulfonamidophenyl)-3-[2-(2-oxoimidazolidin-1-yl)ethyl]urea
• 别名: N-{4-fluoro-3-[({[2-(2-oxoimidazolidin-1-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.683098
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.418953
• LogD (pH = 7.4): -1.4209297
• Log P: -1.4189277
• 摩尔折射率: 85.2887 cm^3
• 极化性: 32.40915 Å^3
• 极化表面积: 119.64 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: 4
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 119.64 Å^2
• 可自由旋转的化学键: 5