1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 345262
• Molecular Formular: C22H23FN2O3
• Molecular Mass: 382.4280232
• Monoisotopic Mass: 382.16927083
• SMILES: C(=O)(Nc1cc2c(C(=O)CC2)cc1)NCC1(c2cc(F)ccc2)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCC1(CCOCC1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN2O3/c23-17-3-1-2-16(13-17)22(8-10-28-11-9-22)14-24-21(27)25-18-5-6-19-15(12-18)4-7-20(19)26/h1-3,5-6,12-13H,4,7-11,14H2,(H2,24,25,27)
• InChIKey: INTFEMUHVJEUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea
• IUPAC Traditional name: 1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-3-(1-oxo-2,3-dihydroinden-5-yl)urea
• Synonyms: N-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-N'-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.964964
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0406904
• LogD (pH = 7.4): 3.0406895
• Log P: 3.0406904
• Molar Refractivity: 106.1651 cm^3
• Polarizability: 39.62675 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.65
• LOG S: -5.11
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4