1-ethyl-3-(3-fluoro-5-methylphenyl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea

• ChemBase编号: 630027
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(CCN(C(=O)Nc1cc(cc(c1)C)F)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)Nc1cc(C)cc(c1)F)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H23FN2O3S/c1-4-22(19(23)21-17-12-15(3)11-16(20)13-17)9-10-26(24,25)18-7-5-14(2)6-8-18/h5-8,11-13H,4,9-10H2,1-3H3,(H,21,23)
• InChIKey: NCQQNAKFMSIIDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(3-fluoro-5-methylphenyl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea
• IUPAC传统名: 1-ethyl-3-(3-fluoro-5-methylphenyl)-1-[2-(4-methylbenzenesulfonyl)ethyl]urea
• 别名: N-ethyl-N'-(3-fluoro-5-methylphenyl)-N-{2-[(4-methylphenyl)sulfonyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 12.883579
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.645334
• LogD (pH = 7.4): 3.6453328
• Log P: 3.645334
• 摩尔折射率: 102.0345 cm^3
• 极化性: 38.814507 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.08
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6