1-[benzyl(methyl)amino]-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase ID: 539816
• Molecular Formular: C24H30N2O3
• Molecular Mass: 394.5066
• Monoisotopic Mass: 394.22564283
• SMILES: o1c(ccc1C)CNCc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CNCc1ccc(o1)C
• InChI: InChI=1S/C24H30N2O3/c1-19-8-11-24(29-19)15-25-14-20-9-12-23(13-10-20)28-18-22(27)17-26(2)16-21-6-4-3-5-7-21/h3-13,22,25,27H,14-18H2,1-2H3
• InChIKey: NIHUIVYNEJIPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[benzyl(methyl)amino]-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC Traditional name: 1-[benzyl(methyl)amino]-3-[4-({[(5-methylfuran-2-yl)methyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-[benzyl(methyl)amino]-3-[4-({[(5-methyl-2-furyl)methyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079033
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7315332
• LogD (pH = 7.4): 1.7251608
• Log P: 3.470987
• Molar Refractivity: 116.5166 cm^3
• Polarizability: 45.390347 Å^3
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.39
• LOG S: -3.39
• Polar Surface Area: 57.87 Å^2
• Rotatable Bonds: 11