1-[2-(azepan-1-yl)ethyl]-3-(2-chloro-4-fluorophenyl)-1-methylurea

• ChemBase ID: 557845
• Molecular Formular: C16H23ClFN3O
• Molecular Mass: 327.8247232
• Monoisotopic Mass: 327.15136827
• SMILES: C(=O)(Nc1c(cc(cc1)F)Cl)N(CCN1CCCCCC1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)NC(=O)N(CCN1CCCCCC1)C
• InChI: InChI=1S/C16H23ClFN3O/c1-20(10-11-21-8-4-2-3-5-9-21)16(22)19-15-7-6-13(18)12-14(15)17/h6-7,12H,2-5,8-11H2,1H3,(H,19,22)
• InChIKey: OMJITDSTUNBHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(azepan-1-yl)ethyl]-3-(2-chloro-4-fluorophenyl)-1-methylurea
• IUPAC Traditional name: 1-[2-(azepan-1-yl)ethyl]-3-(2-chloro-4-fluorophenyl)-1-methylurea
• Synonyms: N-(2-azepan-1-ylethyl)-N'-(2-chloro-4-fluorophenyl)-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.226432
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19930571
• LogD (pH = 7.4): 1.8062729
• Log P: 3.3850887
• Molar Refractivity: 89.1744 cm^3
• Polarizability: 33.44772 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.18
• LOG S: -4.31
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4