1-(2-chloro-4-fluorophenyl)-3-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}urea

• ChemBase编号: 793681
• 分子式: C16H23ClFN3O2
• 平均质量: 343.8241232
• 单一同位素质量: 343.14628289
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)Nc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H23ClFN3O2/c1-23-8-2-6-21-7-5-12(11-21)10-19-16(22)20-15-4-3-13(18)9-14(15)17/h3-4,9,12H,2,5-8,10-11H2,1H3,(H2,19,20,22)
• InChIKey: UIWKIPANPAHCIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3387165
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4251825
• LogD (pH = 7.4): -0.0979353
• Log P: 1.9452125
• 摩尔折射率: 90.9938 cm^3
• 极化性: 34.17698 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: 2.28
• LOG S: -3.65
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7