1-(azepan-1-yl)-3-[4-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 555123
• Molecular Formular: C24H32F2N2O3
• Molecular Mass: 434.5192864
• Monoisotopic Mass: 434.23809933
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(c(cc2)F)F)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCc2ccc(c(c2)F)F)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H32F2N2O3/c1-30-24-13-19(15-27-14-18-6-8-21(25)22(26)12-18)7-9-23(24)31-17-20(29)16-28-10-4-2-3-5-11-28/h6-9,12-13,20,27,29H,2-5,10-11,14-17H2,1H3
• InChIKey: DNSRFJAVWNPHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[4-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[4-({[(3,4-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(4-{[(3,4-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.141259
• LogD (pH = 7.4): 1.0444149
• Log P: 3.9093735
• Molar Refractivity: 118.0024 cm^3
• Polarizability: 45.63578 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.58
• LOG S: -4.01
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9