3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(morpholin-4-yl)pentyl]urea

• ChemBase编号: 755599
• 分子式: C17H23F4N3O2
• 平均质量: 377.3770328
• 单一同位素质量: 377.17263987
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCCCCCN2CCOCC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NCCCCCN1CCOCC1
• InChI: InChI=1S/C17H23F4N3O2/c18-15-13(17(19,20)21)5-4-6-14(15)23-16(25)22-7-2-1-3-8-24-9-11-26-12-10-24/h4-6H,1-3,7-12H2,(H2,22,23,25)
• InChIKey: QDZFDLIJGGODHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(morpholin-4-yl)pentyl]urea
• IUPAC传统名: 3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-[5-(morpholin-4-yl)pentyl]urea
• 别名: N-[2-fluoro-3-(trifluoromethyl)phenyl]-N'-(5-morpholin-4-ylpentyl)urea

理论计算性质

JChem

• Acid pKa: 11.436792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7401538
• LogD (pH = 7.4): 2.4518733
• Log P: 2.9436722
• 摩尔折射率: 91.8891 cm^3
• 极化性: 33.469624 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.48
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8