3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 358077
• 分子式: C17H23F3N4O3
• 平均质量: 388.3847296
• 单一同位素质量: 388.17222528
• SMILES: C(c1cc(NC(=O)NCCCN2CC(=O)NCC2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCN1CCNC(=O)C1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O3/c1-2-27-14-5-4-12(17(18,19)20)10-13(14)23-16(26)22-6-3-8-24-9-7-21-15(25)11-24/h4-5,10H,2-3,6-9,11H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: NNNQYSOOFSOECZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 11.847865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.16544351
• LogD (pH = 7.4): 0.95060587
• Log P: 0.97986794
• 摩尔折射率: 95.3989 cm^3
• 极化性: 34.975117 Å^3
• 极化表面积: 82.7 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: 4
• 质子供体: 3
• Log P: 2.09
• LOG S: -3.82
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 8