1-(4-ethoxy-2-fluorophenyl)-3-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 483024
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(Nc1c(cc(cc1)OCC)F)NCC1CN(CC1)CC=C
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)Nc1ccc(cc1F)OCC
• InChI: InChI=1S/C17H24FN3O2/c1-3-8-21-9-7-13(12-21)11-19-17(22)20-16-6-5-14(23-4-2)10-15(16)18/h3,5-6,10,13H,1,4,7-9,11-12H2,2H3,(H2,19,20,22)
• InChIKey: CBGQSLOPUARXMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-2-fluorophenyl)-3-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}urea
• IUPAC传统名: 1-(4-ethoxy-2-fluorophenyl)-3-{[1-(prop-2-en-1-yl)pyrrolidin-3-yl]methyl}urea
• 别名: N-[(1-allylpyrrolidin-3-yl)methyl]-N'-(4-ethoxy-2-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.748122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.75297207
• LogD (pH = 7.4): 0.958011
• Log P: 2.2585702
• 摩尔折射率: 90.6546 cm^3
• 极化性: 33.8189 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.63
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7