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

• ChemBase ID: 483915
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: n1c([nH]cc1C)CN(Cc1ccc(OCC(CN(Cc2ccccc2)C)O)cc1)C
• Canonical SMILES: OC(CN(Cc1ccccc1)C)COc1ccc(cc1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C24H32N4O2/c1-19-13-25-24(26-19)17-28(3)15-21-9-11-23(12-10-21)30-18-22(29)16-27(2)14-20-7-5-4-6-8-20/h4-13,22,29H,14-18H2,1-3H3,(H,25,26)
• InChIKey: REVYVUAZOSVOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7424345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5355444
• LogD (pH = 7.4): 1.4020389
• Log P: 2.6802938
• Molar Refractivity: 121.144 cm^3
• Polarizability: 47.18559 Å^3
• Polar Surface Area: 64.62 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: 2.89
• LOG S: -2.65
• Polar Surface Area: 64.62 Å^2
• Rotatable Bonds: 11