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

• ChemBase ID: 386790
• Molecular Formular: C22H28F2N2O4
• Molecular Mass: 422.4655264
• Monoisotopic Mass: 422.20171383
• SMILES: c1(c(ccc(c1)F)CNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)F
• Canonical SMILES: COc1cc(CNCc2ccc(cc2F)F)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H28F2N2O4/c1-28-22-10-16(12-25-13-17-3-4-18(23)11-20(17)24)2-5-21(22)30-15-19(27)14-26-6-8-29-9-7-26/h2-5,10-11,19,25,27H,6-9,12-15H2,1H3
• InChIKey: JTMNIXJMAGCICP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.07862
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.0972198
• LogD (pH = 7.4): 1.6418633
• Log P: 2.3959382
• Molar Refractivity: 110.3339 cm^3
• Polarizability: 42.691315 Å^3
• Polar Surface Area: 63.19 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 9
• H Acceptors: 6
• H Donor: 2
• Log P: 1.88
• LOG S: -2.52
• Polar Surface Area: 63.19 Å^2