3-tert-butyl-1-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea

• ChemBase编号: 622955
• 分子式: C17H19F2N3O2
• 平均质量: 335.3484664
• 单一同位素质量: 335.1445333
• SMILES: c1(c(CNC(=O)NC(C)(C)C)cccn1)Oc1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC(C)(C)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C17H19F2N3O2/c1-17(2,3)22-16(23)21-10-11-5-4-8-20-15(11)24-14-7-6-12(18)9-13(14)19/h4-9H,10H2,1-3H3,(H2,21,22,23)
• InChIKey: NIXHKNQJNXMZMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea
• IUPAC传统名: 3-tert-butyl-1-{[2-(2,4-difluorophenoxy)pyridin-3-yl]methyl}urea
• 别名: N-(tert-butyl)-N'-{[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.110629
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.024372
• LogD (pH = 7.4): 3.0244257
• Log P: 3.0244272
• 摩尔折射率: 86.1844 cm^3
• 极化性: 32.552494 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: 3.14
• LOG S: -5.46
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5