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

• ChemBase ID: 744667
• Molecular Formular: C25H34N4O3
• Molecular Mass: 438.56246
• Monoisotopic Mass: 438.26309097
• SMILES: n1c([nH]cc1C)CN(Cc1cc(OCC(CN(Cc2ccccc2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C25H34N4O3/c1-19-13-26-25(27-19)17-29(3)15-21-10-11-23(31-4)24(12-21)32-18-22(30)16-28(2)14-20-8-6-5-7-9-20/h5-13,22,30H,14-18H2,1-4H3,(H,26,27)
• InChIKey: VGFFYYQKWWLJAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742351
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5383935
• LogD (pH = 7.4): 1.273689
• Log P: 2.5226223
• Molar Refractivity: 127.6072 cm^3
• Polarizability: 49.692993 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.63
• LOG S: -2.63
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 11