3-[2-(2-oxoimidazolidin-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase编号: 751496
• 分子式: C13H19N5O4S
• 平均质量: 341.38606
• 单一同位素质量: 341.11577511
• SMILES: S(=O)(=O)(Cc1cc(NC(=O)NCCN2C(=O)NCC2)ccc1)N
• Canonical SMILES: O=C(Nc1cccc(c1)CS(=O)(=O)N)NCCN1CCNC1=O
• InChI: InChI=1S/C13H19N5O4S/c14-23(21,22)9-10-2-1-3-11(8-10)17-12(19)15-4-6-18-7-5-16-13(18)20/h1-3,8H,4-7,9H2,(H,16,20)(H2,14,21,22)(H2,15,17,19)
• InChIKey: UCIDSYDERLTVRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.94318
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.5666032
• LogD (pH = 7.4): -1.566712
• Log P: -1.5666019
• 摩尔折射率: 85.1344 cm^3
• 极化性: 32.61959 Å^3
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: -0.95
• LOG S: -2.19
• 极化表面积: 133.63 Å^2
• 可自由旋转的化学键: 6