1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-fluoro-5-methylphenyl)urea

• ChemBase ID: 823608
• Molecular Formular: C17H26FN3O2
• Molecular Mass: 323.4056432
• Monoisotopic Mass: 323.20090531
• SMILES: C(=O)(Nc1c(ccc(c1)C)F)NCC(CN1CCCCCC1)O
• Canonical SMILES: OC(CN1CCCCCC1)CNC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H26FN3O2/c1-13-6-7-15(18)16(10-13)20-17(23)19-11-14(22)12-21-8-4-2-3-5-9-21/h6-7,10,14,22H,2-5,8-9,11-12H2,1H3,(H2,19,20,23)
• InChIKey: SEUSRZRJQJXDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-fluoro-5-methylphenyl)urea
• IUPAC Traditional name: 1-[3-(azepan-1-yl)-2-hydroxypropyl]-3-(2-fluoro-5-methylphenyl)urea
• Synonyms: N-(3-azepan-1-yl-2-hydroxypropyl)-N'-(2-fluoro-5-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.523606
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.84677047
• LogD (pH = 7.4): 0.6453107
• Log P: 2.4404545
• Molar Refractivity: 90.4766 cm^3
• Polarizability: 33.935303 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.75
• LOG S: -4.76
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 5