3-(4-cyano-2-fluorophenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea

• ChemBase编号: 432025
• 分子式: C20H27FN4O2
• 平均质量: 374.4523832
• 单一同位素质量: 374.21180434
• SMILES: C(=O)(Nc1c(cc(C#N)cc1)F)NCC1(N2CCOCC2)CCCCCC1
• Canonical SMILES: N#Cc1ccc(c(c1)F)NC(=O)NCC1(CCCCCC1)N1CCOCC1
• InChI: InChI=1S/C20H27FN4O2/c21-17-13-16(14-22)5-6-18(17)24-19(26)23-15-20(7-3-1-2-4-8-20)25-9-11-27-12-10-25/h5-6,13H,1-4,7-12,15H2,(H2,23,24,26)
• InChIKey: QUKPMWJQUQCXTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyano-2-fluorophenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• IUPAC传统名: 3-(4-cyano-2-fluorophenyl)-1-{[1-(morpholin-4-yl)cycloheptyl]methyl}urea
• 别名: N-(4-cyano-2-fluorophenyl)-N'-[(1-morpholin-4-ylcycloheptyl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.423444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0269232
• LogD (pH = 7.4): 2.6841204
• Log P: 3.0676367
• 摩尔折射率: 103.0308 cm^3
• 极化性: 38.878117 Å^3
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.57
• 极化表面积: 77.39 Å^2
• 可自由旋转的化学键: 4