N-[2-(dimethylsulfamoyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 860591
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20N4O4S/c1-17(2)23(21,22)9-7-15-13(19)11-4-3-5-12(10-11)18-8-6-16-14(18)20/h3-5,10H,6-9H2,1-2H3,(H,15,19)(H,16,20)
• InChIKey: BARGFOPPVSUQNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-3-(2-oxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.58101
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.239289
• LogD (pH = 7.4): -1.2392889
• Log P: -1.2392889
• 摩尔折射率: 85.6315 cm^3
• 极化性: 33.07996 Å^3
• 极化表面积: 98.82 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: 2
• Log P: -0.85
• LOG S: -2.27
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5