3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea

• ChemBase编号: 826653
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCC2ON=C(C2)CC)c(cc1)C)C
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C15H22N4O4S/c1-4-11-7-13(23-18-11)9-16-15(20)17-14-8-12(6-5-10(14)2)19-24(3,21)22/h5-6,8,13,19H,4,7,9H2,1-3H3,(H2,16,17,20)
• InChIKey: WWZQSICOSANMOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• IUPAC传统名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-(5-methanesulfonamido-2-methylphenyl)urea
• 别名: N-{3-[({[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]amino}carbonyl)amino]-4-methylphenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.026634
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9983701
• LogD (pH = 7.4): 1.0074508
• Log P: 1.0084873
• 摩尔折射率: 91.186 cm^3
• 极化性: 35.236366 Å^3
• 极化表面积: 108.89 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: 3
• Log P: 2.17
• LOG S: -3.64
• 极化表面积: 108.89 Å^2
• 可自由旋转的化学键: 5