3-(oxolan-3-ylmethyl)-1-(4-pentylphenyl)urea

• ChemBase编号: 471249
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C(=O)(Nc1ccc(cc1)CCCCC)NCC1COCC1
• Canonical SMILES: CCCCCc1ccc(cc1)NC(=O)NCC1COCC1
• InChI: InChI=1S/C17H26N2O2/c1-2-3-4-5-14-6-8-16(9-7-14)19-17(20)18-12-15-10-11-21-13-15/h6-9,15H,2-5,10-13H2,1H3,(H2,18,19,20)
• InChIKey: VGAPFSLZUHQXKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-ylmethyl)-1-(4-pentylphenyl)urea
• IUPAC传统名: 3-(oxolan-3-ylmethyl)-1-(4-pentylphenyl)urea
• 别名: N-(4-pentylphenyl)-N'-(tetrahydrofuran-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.927088
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4115577
• LogD (pH = 7.4): 3.4115574
• Log P: 3.4115577
• 摩尔折射率: 86.5333 cm^3
• 极化性: 32.800426 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.69
• LOG S: -4.47
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 7