1-[1-(cyclopropanesulfonyl)azepan-3-yl]-3-(2,4-difluorophenyl)urea

• ChemBase ID: 502346
• Molecular Formular: C16H21F2N3O3S
• Molecular Mass: 373.4180464
• Monoisotopic Mass: 373.12716899
• SMILES: S(=O)(=O)(N1CC(NC(=O)Nc2c(cc(cc2)F)F)CCCC1)C1CC1
• Canonical SMILES: O=C(Nc1ccc(cc1F)F)NC1CCCCN(C1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C16H21F2N3O3S/c17-11-4-7-15(14(18)9-11)20-16(22)19-12-3-1-2-8-21(10-12)25(23,24)13-5-6-13/h4,7,9,12-13H,1-3,5-6,8,10H2,(H2,19,20,22)
• InChIKey: FBAFZEWBDJVPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclopropanesulfonyl)azepan-3-yl]-3-(2,4-difluorophenyl)urea
• IUPAC Traditional name: 1-[1-(cyclopropanesulfonyl)azepan-3-yl]-3-(2,4-difluorophenyl)urea
• Synonyms: N-[1-(cyclopropylsulfonyl)azepan-3-yl]-N'-(2,4-difluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.617932
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8071442
• LogD (pH = 7.4): 1.8071195
• Log P: 1.8071444
• Molar Refractivity: 90.0895 cm^3
• Polarizability: 34.468086 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -4.03
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3