1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea

• ChemBase编号: 819923
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: C(=O)(Nc1cc(c(cc1)C)F)NCCCC1COCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)C)NCCCC1COCC1
• InChI: InChI=1S/C15H21FN2O2/c1-11-4-5-13(9-14(11)16)18-15(19)17-7-2-3-12-6-8-20-10-12/h4-5,9,12H,2-3,6-8,10H2,1H3,(H2,17,18,19)
• InChIKey: MDYLFZOEBASNLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• IUPAC传统名: 1-(3-fluoro-4-methylphenyl)-3-[3-(oxolan-3-yl)propyl]urea
• 别名: N-(3-fluoro-4-methylphenyl)-N'-[3-(tetrahydrofuran-3-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.415604
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6235654
• LogD (pH = 7.4): 2.6235652
• Log P: 2.6235654
• 摩尔折射率: 77.6465 cm^3
• 极化性: 28.809038 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.51
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5