3-(propan-2-yl)-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea

• ChemBase编号: 825399
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)NC(C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(NC(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C17H18F3N3O2/c1-11(2)23-16(24)22-10-12-5-4-8-21-15(12)25-14-7-3-6-13(9-14)17(18,19)20/h3-9,11H,10H2,1-2H3,(H2,22,23,24)
• InChIKey: ZRYMOTCSERPLBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea
• IUPAC传统名: 3-isopropyl-1-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)urea
• 别名: N-isopropyl-N'-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)urea

理论计算性质

JChem

• Acid pKa: 13.047198
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3362298
• LogD (pH = 7.4): 3.3362935
• Log P: 3.3362951
• 摩尔折射率: 87.0871 cm^3
• 极化性: 32.412724 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: 3.54
• LOG S: -5.46
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 4