3-(1-ethoxy-2-methylpropan-2-yl)-1-(5-fluoro-2-methoxyphenyl)urea

• ChemBase编号: 628274
• 分子式: C14H21FN2O3
• 平均质量: 284.3265432
• 单一同位素质量: 284.15362076
• SMILES: C(=O)(Nc1cc(ccc1OC)F)NC(COCC)(C)C
• Canonical SMILES: CCOCC(NC(=O)Nc1cc(F)ccc1OC)(C)C
• InChI: InChI=1S/C14H21FN2O3/c1-5-20-9-14(2,3)17-13(18)16-11-8-10(15)6-7-12(11)19-4/h6-8H,5,9H2,1-4H3,(H2,16,17,18)
• InChIKey: KIWRULPXKRLYEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethoxy-2-methylpropan-2-yl)-1-(5-fluoro-2-methoxyphenyl)urea
• IUPAC传统名: 3-(1-ethoxy-2-methylpropan-2-yl)-1-(5-fluoro-2-methoxyphenyl)urea
• 别名: N-(2-ethoxy-1,1-dimethylethyl)-N'-(5-fluoro-2-methoxyphenyl)urea

理论计算性质

JChem

• Acid pKa: 11.660233
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0931013
• LogD (pH = 7.4): 2.0930789
• Log P: 2.0931015
• 摩尔折射率: 76.0231 cm^3
• 极化性: 28.480843 Å^3
• 极化表面积: 59.59 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: 2.81
• LOG S: -3.67
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6