1-[2-(azepan-1-yl)ethyl]-3-[4-(difluoromethoxy)phenyl]-1-methylurea

• ChemBase ID: 664981
• Molecular Formular: C17H25F2N3O2
• Molecular Mass: 341.3961064
• Monoisotopic Mass: 341.1914835
• SMILES: C(=O)(Nc1ccc(OC(F)F)cc1)N(CCN1CCCCCC1)C
• Canonical SMILES: FC(Oc1ccc(cc1)NC(=O)N(CCN1CCCCCC1)C)F
• InChI: InChI=1S/C17H25F2N3O2/c1-21(12-13-22-10-4-2-3-5-11-22)17(23)20-14-6-8-15(9-7-14)24-16(18)19/h6-9,16H,2-5,10-13H2,1H3,(H,20,23)
• InChIKey: SXMRYTXYTJRQRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.866588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20303164
• LogD (pH = 7.4): 1.7931821
• Log P: 3.407429
• Molar Refractivity: 90.6253 cm^3
• Polarizability: 33.854137 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -4.24
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6