1-(3,4-difluorophenyl)-3-[1-(methoxymethyl)cyclopentyl]urea

• ChemBase编号: 386976
• 分子式: C14H18F2N2O2
• 平均质量: 284.3017264
• 单一同位素质量: 284.13363427
• SMILES: C(=O)(NC1(COC)CCCC1)Nc1cc(c(cc1)F)F
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H18F2N2O2/c1-20-9-14(6-2-3-7-14)18-13(19)17-10-4-5-11(15)12(16)8-10/h4-5,8H,2-3,6-7,9H2,1H3,(H2,17,18,19)
• InChIKey: HHPFFYQVNNEFFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.255926
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6179857
• LogD (pH = 7.4): 2.617985
• Log P: 2.6179857
• 摩尔折射率: 72.2735 cm^3
• 极化性: 26.802216 Å^3
• 极化表面积: 50.36 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: 2
• 质子供体: 2
• Log P: 3.09
• LOG S: -3.91
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 4