1-(azepan-1-yl)-3-(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 575771
• Molecular Formular: C22H36N2O4
• Molecular Mass: 392.53224
• Monoisotopic Mass: 392.26750764
• SMILES: N1(CC(COc2c(cc(CNC3CCOCC3)cc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNC2CCOCC2)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C22H36N2O4/c1-26-22-14-18(15-23-19-8-12-27-13-9-19)6-7-21(22)28-17-20(25)16-24-10-4-2-3-5-11-24/h6-7,14,19-20,23,25H,2-5,8-13,15-17H2,1H3
• InChIKey: PSQASSZMMQYHQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{2-methoxy-4-[(oxan-4-ylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-{2-methoxy-4-[(tetrahydro-2H-pyran-4-ylamino)methyl]phenoxy}-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079038
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.605384
• LogD (pH = 7.4): -2.073824
• Log P: 1.8606826
• Molar Refractivity: 111.4325 cm^3
• Polarizability: 44.049812 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.84
• LOG S: -2.29
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 8