1-[5-(azepan-1-ylmethyl)-2-methoxyphenoxy]-3-(diethylamino)propan-2-ol

• ChemBase ID: 471399
• Molecular Formular: C21H36N2O3
• Molecular Mass: 364.52214
• Monoisotopic Mass: 364.27259302
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CN1CCCCCC1)OC
• Canonical SMILES: CCN(CC(COc1cc(ccc1OC)CN1CCCCCC1)O)CC
• InChI: InChI=1S/C21H36N2O3/c1-4-22(5-2)16-19(24)17-26-21-14-18(10-11-20(21)25-3)15-23-12-8-6-7-9-13-23/h10-11,14,19,24H,4-9,12-13,15-17H2,1-3H3
• InChIKey: MJEWKUVKTQENNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.4446344
• LogD (pH = 7.4): -0.33925056
• Log P: 2.9961603
• Molar Refractivity: 107.7489 cm^3
• Polarizability: 42.249146 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: 3.72
• LOG S: -1.84
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 6