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

• ChemBase ID: 322042
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: C(=O)(Nc1cc2c(cc1)CCC2)NCC1(N(C)C)CCOCC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2)NCC1(CCOCC1)N(C)C
• InChI: InChI=1S/C18H27N3O2/c1-21(2)18(8-10-23-11-9-18)13-19-17(22)20-16-7-6-14-4-3-5-15(14)12-16/h6-7,12H,3-5,8-11,13H2,1-2H3,(H2,19,20,22)
• InChIKey: RIWUXLAVSLRVOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.910043
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2375987
• LogD (pH = 7.4): 0.30406782
• Log P: 2.0123715
• Molar Refractivity: 93.7598 cm^3
• Polarizability: 35.362297 Å^3
• Polar Surface Area: 53.6 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: 2.52
• LOG S: -3.67
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4