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

• ChemBase ID: 656688
• Molecular Formular: C21H30N2O5
• Molecular Mass: 390.4733
• Monoisotopic Mass: 390.21547207
• SMILES: N1(CC(COc2c(cc(cc2)CNCCc2occc2)OC)O)CCOCC1
• Canonical SMILES: COc1cc(CNCCc2ccco2)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C21H30N2O5/c1-25-21-13-17(14-22-7-6-19-3-2-10-27-19)4-5-20(21)28-16-18(24)15-23-8-11-26-12-9-23/h2-5,10,13,18,22,24H,6-9,11-12,14-16H2,1H3
• InChIKey: IZLMJVPDZXWQMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078626
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.946836
• LogD (pH = 7.4): -0.63387847
• Log P: 1.2307408
• Molar Refractivity: 107.1574 cm^3
• Polarizability: 41.9644 Å^3
• Polar Surface Area: 76.33 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.7
• LOG S: -1.48
• Polar Surface Area: 76.33 Å^2
• Rotatable Bonds: 10