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

• ChemBase ID: 685699
• Molecular Formular: C24H38N4O3
• Molecular Mass: 430.58352
• Monoisotopic Mass: 430.2943911
• SMILES: n1c([nH]cc1C)CN(Cc1cc(c(OCC(CN2CCCCCCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C24H38N4O3/c1-19-14-25-24(26-19)17-27(2)15-20-9-10-22(23(13-20)30-3)31-18-21(29)16-28-11-7-5-4-6-8-12-28/h9-10,13-14,21,29H,4-8,11-12,15-18H2,1-3H3,(H,25,26)
• InChIKey: MEFYWGBHMKJJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742479
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.952886
• LogD (pH = 7.4): 0.47763017
• Log P: 2.5376527
• Molar Refractivity: 124.3386 cm^3
• Polarizability: 48.576084 Å^3
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.1
• LOG S: -2.64
• Polar Surface Area: 73.85 Å^2
• Rotatable Bonds: 9