1-ethyl-3-[4-(furan-2-yl)phenyl]-1-(oxan-4-yl)urea

• ChemBase编号: 516483
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: C(=O)(N(C1CCOCC1)CC)Nc1ccc(c2occc2)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)c1ccco1)C1CCOCC1
• InChI: InChI=1S/C18H22N2O3/c1-2-20(16-9-12-22-13-10-16)18(21)19-15-7-5-14(6-8-15)17-4-3-11-23-17/h3-8,11,16H,2,9-10,12-13H2,1H3,(H,19,21)
• InChIKey: XAPFQEUQGZTORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[4-(furan-2-yl)phenyl]-1-(oxan-4-yl)urea
• IUPAC传统名: 1-ethyl-3-[4-(furan-2-yl)phenyl]-1-(oxan-4-yl)urea
• 别名: N-ethyl-N'-[4-(2-furyl)phenyl]-N-(tetrahydro-2H-pyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.030104
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3502288
• LogD (pH = 7.4): 2.3502278
• Log P: 2.3502288
• 摩尔折射率: 90.1423 cm^3
• 极化性: 35.16854 Å^3
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.1
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 4