1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

• ChemBase编号: 521275
• 分子式: C14H19F2N3O
• 平均质量: 283.3169664
• 单一同位素质量: 283.14961868
• SMILES: C(=O)(Nc1cc(c(cc1)F)F)NCCC1N(CCC1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)NCCC1CCCN1C
• InChI: InChI=1S/C14H19F2N3O/c1-19-8-2-3-11(19)6-7-17-14(20)18-10-4-5-12(15)13(16)9-10/h4-5,9,11H,2-3,6-8H2,1H3,(H2,17,18,20)
• InChIKey: AUAJURVHPRPSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• IUPAC传统名: 1-(3,4-difluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
• 别名: N-(3,4-difluorophenyl)-N'-[2-(1-methylpyrrolidin-2-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.313925
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.3965262
• LogD (pH = 7.4): 0.02836365
• Log P: 1.9306594
• 摩尔折射率: 75.0229 cm^3
• 极化性: 27.583931 Å^3
• 极化表面积: 44.37 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: 2.75
• LOG S: -3.62
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4