1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-[benzyl(methyl)amino]propan-2-ol

• ChemBase ID: 730613
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: c1(OCC(CN(Cc2ccccc2)C)O)c(ccc(c1)CN1CCCCCC1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN(Cc1ccccc1)C)O)CN1CCCCCC1
• InChI: InChI=1S/C25H36N2O3/c1-26(17-21-10-6-5-7-11-21)19-23(28)20-30-25-16-22(12-13-24(25)29-2)18-27-14-8-3-4-9-15-27/h5-7,10-13,16,23,28H,3-4,8-9,14-15,17-20H2,1-2H3
• InChIKey: XFXPPJZKEIHVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-[benzyl(methyl)amino]propan-2-ol
• IUPAC Traditional name: 1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-[benzyl(methyl)amino]propan-2-ol
• Synonyms: 1-[5-(1-azepanylmethyl)-2-methoxyphenoxy]-3-[benzyl(methyl)amino]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0433216
• LogD (pH = 7.4): 1.3461194
• Log P: 4.0070176
• Molar Refractivity: 122.8643 cm^3
• Polarizability: 48.172062 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.52
• LOG S: -2.89
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9