1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 590239
• 分子式: C17H25FN2O3
• 平均质量: 324.3904032
• 单一同位素质量: 324.18492089
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)N(CCCC1OCCC1)C
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)N(CCCC1CCCO1)C
• InChI: InChI=1S/C17H25FN2O3/c1-3-22-14-8-9-16(15(18)12-14)19-17(21)20(2)10-4-6-13-7-5-11-23-13/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,19,21)
• InChIKey: SUJYJBHVBQLFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-methyl-3-[3-(oxolan-2-yl)propyl]urea
• 别名: N'-(4-ethoxy-2-fluorophenyl)-N-methyl-N-[3-(tetrahydrofuran-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.653279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6625125
• LogD (pH = 7.4): 2.66249
• Log P: 2.6625128
• 摩尔折射率: 88.584 cm^3
• 极化性: 33.256805 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.39
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7