3-[2-(dimethylsulfamoyl)ethyl]-1-(2-methoxypyridin-3-yl)urea

• ChemBase编号: 712468
• 分子式: C11H18N4O4S
• 平均质量: 302.35002
• 单一同位素质量: 302.10487608
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(nccc1)OC
• Canonical SMILES: COc1ncccc1NC(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H18N4O4S/c1-15(2)20(17,18)8-7-13-11(16)14-9-5-4-6-12-10(9)19-3/h4-6H,7-8H2,1-3H3,(H2,13,14,16)
• InChIKey: CEXRRRHINDKGKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(2-methoxypyridin-3-yl)urea
• IUPAC传统名: 3-[2-(dimethylsulfamoyl)ethyl]-1-(2-methoxypyridin-3-yl)urea
• 别名: 2-({[(2-methoxypyridin-3-yl)amino]carbonyl}amino)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.152652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78730756
• LogD (pH = 7.4): -0.78710896
• Log P: -0.78703254
• 摩尔折射率: 75.1293 cm^3
• 极化性: 28.937885 Å^3
• 极化表面积: 100.63 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: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.95
• 极化表面积: 100.63 Å^2
• 可自由旋转的化学键: 5