1-(2-chloro-4-fluorophenyl)-3-({1-[ethyl(methyl)amino]cyclopentyl}methyl)urea

• ChemBase编号: 474225
• 分子式: C16H23ClFN3O
• 平均质量: 327.8247232
• 单一同位素质量: 327.15136827
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)NCC1(N(CC)C)CCCC1
• Canonical SMILES: CCN(C1(CCCC1)CNC(=O)Nc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H23ClFN3O/c1-3-21(2)16(8-4-5-9-16)11-19-15(22)20-14-7-6-12(18)10-13(14)17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H2,19,20,22)
• InChIKey: JPZIRKMPNOUIGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.332166
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.082375914
• LogD (pH = 7.4): 1.2415475
• Log P: 3.5017564
• 摩尔折射率: 88.5861 cm^3
• 极化性: 33.447735 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.44
• LOG S: -4.53
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5