1-[3-(3-fluorophenyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase编号: 726025
• 分子式: C19H23FN2O3S
• 平均质量: 378.4609232
• 单一同位素质量: 378.14134183
• SMILES: S(=O)(=O)(CCNC(=O)Nc1cc(c2cc(F)ccc2)ccc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1cccc(c1)c1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN2O3S/c1-14(2)13-26(24,25)10-9-21-19(23)22-18-8-4-6-16(12-18)15-5-3-7-17(20)11-15/h3-8,11-12,14H,9-10,13H2,1-2H3,(H2,21,22,23)
• InChIKey: QWKJJYWDMTXXDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluorophenyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC传统名: 1-[3-(3-fluorophenyl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• 别名: N-(3'-fluorobiphenyl-3-yl)-N'-[2-(isobutylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.430979
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9671988
• LogD (pH = 7.4): 2.9671986
• Log P: 2.9671988
• 摩尔折射率: 101.5756 cm^3
• 极化性: 40.320732 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.89
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 7