1-(3-cyano-4-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea

• ChemBase编号: 476651
• 分子式: C13H18N4O3S
• 平均质量: 310.37202
• 单一同位素质量: 310.10996146
• SMILES: S(=O)(=O)(N(CCNC(=O)Nc1cc(C#N)c(cc1)C)C)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H18N4O3S/c1-10-4-5-12(8-11(10)9-14)16-13(18)15-6-7-17(2)21(3,19)20/h4-5,8H,6-7H2,1-3H3,(H2,15,16,18)
• InChIKey: DNZBMSITXHKEHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• IUPAC传统名: 1-(3-cyano-4-methylphenyl)-3-[2-(N-methylmethanesulfonamido)ethyl]urea
• 别名: N-[2-({[(3-cyano-4-methylphenyl)amino]carbonyl}amino)ethyl]-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 13.605534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21118195
• LogD (pH = 7.4): 0.21118172
• Log P: 0.21118197
• 摩尔折射率: 81.1485 cm^3
• 极化性: 30.841675 Å^3
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.09
• 极化表面积: 102.3 Å^2
• 可自由旋转的化学键: 4