1-[3-(4-fluorophenyl)phenyl]-3-(3-methoxy-2,2-dimethylpropyl)urea

• ChemBase编号: 335243
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: C(=O)(Nc1cc(c2ccc(cc2)F)ccc1)NCC(COC)(C)C
• Canonical SMILES: COCC(CNC(=O)Nc1cccc(c1)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C19H23FN2O2/c1-19(2,13-24-3)12-21-18(23)22-17-6-4-5-15(11-17)14-7-9-16(20)10-8-14/h4-11H,12-13H2,1-3H3,(H2,21,22,23)
• InChIKey: SABDEYUJMGMOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)phenyl]-3-(3-methoxy-2,2-dimethylpropyl)urea
• IUPAC传统名: 1-[3-(4-fluorophenyl)phenyl]-3-(3-methoxy-2,2-dimethylpropyl)urea
• 别名: N-(4'-fluorobiphenyl-3-yl)-N'-(3-methoxy-2,2-dimethylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.438142
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8756733
• LogD (pH = 7.4): 3.875673
• Log P: 3.8756733
• 摩尔折射率: 94.5152 cm^3
• 极化性: 36.832314 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.79
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6