3-tert-butyl-1-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}urea

• ChemBase编号: 552648
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(c(CNC(=O)NC(C)(C)C)cccn1)Oc1c(F)cccc1
• Canonical SMILES: O=C(NC(C)(C)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H20FN3O2/c1-17(2,3)21-16(22)20-11-12-7-6-10-19-15(12)23-14-9-5-4-8-13(14)18/h4-10H,11H2,1-3H3,(H2,20,21,22)
• InChIKey: HXHYTVYGZGHWOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-tert-butyl-1-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}urea
• 别名: N-(tert-butyl)-N'-{[2-(2-fluorophenoxy)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.686134
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8816707
• LogD (pH = 7.4): 2.8817244
• Log P: 2.8817253
• 摩尔折射率: 85.968 cm^3
• 极化性: 32.82446 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.09
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5