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

• ChemBase编号: 563805
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCOc1ccc(c(c1)F)NC(=O)NC(c1nccc(c1)C)CC
• InChI: InChI=1S/C18H22FN3O2/c1-4-15(17-10-12(3)8-9-20-17)21-18(23)22-16-7-6-13(24-5-2)11-14(16)19/h6-11,15H,4-5H2,1-3H3,(H2,21,22,23)
• InChIKey: FLCSYJXMPWDMMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707087
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5589468
• LogD (pH = 7.4): 3.6348195
• Log P: 3.635906
• 摩尔折射率: 91.9152 cm^3
• 极化性: 34.513145 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -2.81
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6