3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methanesulfonamidophenyl)-3-methylurea

• ChemBase编号: 698400
• 分子式: C15H20N4O4S
• 平均质量: 352.4087
• 单一同位素质量: 352.12052614
• SMILES: c1(CN(C(=O)Nc2cc(NS(=O)(=O)C)ccc2)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)Nc1cccc(c1)NS(=O)(=O)C)Cc1c(C)noc1C
• InChI: InChI=1S/C15H20N4O4S/c1-10-14(11(2)23-17-10)9-19(3)15(20)16-12-6-5-7-13(8-12)18-24(4,21)22/h5-8,18H,9H2,1-4H3,(H,16,20)
• InChIKey: VZQZXXBAXKISNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methanesulfonamidophenyl)-3-methylurea
• IUPAC传统名: 3-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methanesulfonamidophenyl)-3-methylurea
• 别名: N-[3-({[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]carbonyl}amino)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.48177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.117769346
• LogD (pH = 7.4): 0.11467867
• Log P: 0.11785197
• 摩尔折射率: 91.8701 cm^3
• 极化性: 34.52988 Å^3
• 极化表面积: 104.54 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: 5
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.44
• 极化表面积: 104.54 Å^2
• 可自由旋转的化学键: 4