3-(5-fluoropyridin-3-yl)-1-(oxan-4-yl)urea

• ChemBase编号: 746301
• 分子式: C11H14FN3O2
• 平均质量: 239.2461632
• 单一同位素质量: 239.10700492
• SMILES: C(=O)(Nc1cc(F)cnc1)NC1CCOCC1
• Canonical SMILES: O=C(Nc1cncc(c1)F)NC1CCOCC1
• InChI: InChI=1S/C11H14FN3O2/c12-8-5-10(7-13-6-8)15-11(16)14-9-1-3-17-4-2-9/h5-7,9H,1-4H2,(H2,14,15,16)
• InChIKey: QYTGPWGHGXUXAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.88695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0127886385
• LogD (pH = 7.4): -0.01271227
• Log P: -0.012697679
• 摩尔折射率: 61.0294 cm^3
• 极化性: 22.548796 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.61
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 2