3-(3-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)urea

• ChemBase编号: 532553
• 分子式: C14H19FN2O2
• 平均质量: 266.3112632
• 单一同位素质量: 266.14305608
• SMILES: C(=O)(Nc1cc(cc(c1)C)F)NCC1CCOCC1
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)F)NCC1CCOCC1
• InChI: InChI=1S/C14H19FN2O2/c1-10-6-12(15)8-13(7-10)17-14(18)16-9-11-2-4-19-5-3-11/h6-8,11H,2-5,9H2,1H3,(H2,16,17,18)
• InChIKey: CJINTKZXCDRKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)urea
• IUPAC传统名: 3-(3-fluoro-5-methylphenyl)-1-(oxan-4-ylmethyl)urea
• 别名: N-(3-fluoro-5-methylphenyl)-N'-(tetrahydro-2H-pyran-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.03839
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1789968
• LogD (pH = 7.4): 2.1789958
• Log P: 2.1789968
• 摩尔折射率: 73.0455 cm^3
• 极化性: 26.976212 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.49
• LOG S: -3.27
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3