1-[2-(4-fluorophenoxy)phenyl]-3-(3-hydroxy-2,2-dimethylpropyl)-3-methylurea

• ChemBase编号: 830016
• 分子式: C19H23FN2O3
• 平均质量: 346.3959232
• 单一同位素质量: 346.16927083
• SMILES: C(=O)(Nc1c(Oc2ccc(F)cc2)cccc1)N(CC(CO)(C)C)C
• Canonical SMILES: OCC(CN(C(=O)Nc1ccccc1Oc1ccc(cc1)F)C)(C)C
• InChI: InChI=1S/C19H23FN2O3/c1-19(2,13-23)12-22(3)18(24)21-16-6-4-5-7-17(16)25-15-10-8-14(20)9-11-15/h4-11,23H,12-13H2,1-3H3,(H,21,24)
• InChIKey: HOOLYFVKEFRPDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenoxy)phenyl]-3-(3-hydroxy-2,2-dimethylpropyl)-3-methylurea
• IUPAC传统名: 1-[2-(4-fluorophenoxy)phenyl]-3-(3-hydroxy-2,2-dimethylpropyl)-3-methylurea
• 别名: N'-[2-(4-fluorophenoxy)phenyl]-N-(3-hydroxy-2,2-dimethylpropyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.778132
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3092844
• LogD (pH = 7.4): 3.3092675
• Log P: 3.3092847
• 摩尔折射率: 95.7653 cm^3
• 极化性: 36.169064 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 3.53
• LOG S: -4.74
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6