3-[1-(methoxymethyl)cyclopentyl]-1-[4-(trifluoromethoxy)phenyl]urea

• ChemBase编号: 510932
• 分子式: C15H19F3N2O3
• 平均质量: 332.3181696
• 单一同位素质量: 332.13477714
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3/c1-22-10-14(8-2-3-9-14)20-13(21)19-11-4-6-12(7-5-11)23-15(16,17)18/h4-7H,2-3,8-10H2,1H3,(H2,19,20,21)
• InChIKey: CWGHFXHOIHZNMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(methoxymethyl)cyclopentyl]-1-[4-(trifluoromethoxy)phenyl]urea
• IUPAC传统名: 3-[1-(methoxymethyl)cyclopentyl]-1-[4-(trifluoromethoxy)phenyl]urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-[4-(trifluoromethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.855631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7636933
• LogD (pH = 7.4): 3.7636933
• Log P: 3.7636933
• 摩尔折射率: 74.911 cm^3
• 极化性: 29.274052 Å^3
• 极化表面积: 59.59 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: 2.93
• LOG S: -4.13
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 6