3-(3-chloro-4-fluorophenyl)-1-(oxan-3-ylmethyl)urea

• ChemBase编号: 681044
• 分子式: C13H16ClFN2O2
• 平均质量: 286.7297432
• 单一同位素质量: 286.08843366
• SMILES: C(=O)(Nc1cc(c(cc1)F)Cl)NCC1COCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)NCC1CCCOC1
• InChI: InChI=1S/C13H16ClFN2O2/c14-11-6-10(3-4-12(11)15)17-13(18)16-7-9-2-1-5-19-8-9/h3-4,6,9H,1-2,5,7-8H2,(H2,16,17,18)
• InChIKey: NRBNWVCSIBERJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.56761
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3111768
• LogD (pH = 7.4): 2.3111765
• Log P: 2.311177
• 摩尔折射率: 72.7103 cm^3
• 极化性: 27.178905 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: 3.12
• LOG S: -3.96
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 3