1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 5671
• 分子式: C19H14F3N3O2
• 平均质量: 373.3285696
• 单一同位素质量: 373.10381136
• SMILES: c1cc(C(F)(F)F)cc(c1)NC(=O)Nc1ccc(cc1)Oc1ccncc1
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)Nc1ccc(cc1)Oc1ccncc1
• InChI: InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
• InChIKey: DDDLGNOZDKDSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
• 别名: 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

登记号

• PubChem SID: 99444514; 160969098
• PubChem CID: 15942672

理论计算性质

JChem

• Acid pKa: 11.540976
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8080454
• LogD (pH = 7.4): 4.2655196
• Log P: 4.2791185
• 摩尔折射率: 96.1104 cm^3
• 极化性: 34.565094 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

ALOGPS 2.1

• Log P: 3.95
• LOG S: -5.08
• 溶解度: 3.11e-03 g/l

详细说明

DrugBank - DB08043

Drug information: experimental