(1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-2-yl)methanol

• ChemBase ID: 450320
• Molecular Formular: C17H27NO3
• Molecular Mass: 293.40118
• Monoisotopic Mass: 293.19909373
• SMILES: N1(Cc2cc(c(cc2)OC)COC)C(CO)CCCCC1
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCCCCC1CO
• InChI: InChI=1S/C17H27NO3/c1-20-13-15-10-14(7-8-17(15)21-2)11-18-9-5-3-4-6-16(18)12-19/h7-8,10,16,19H,3-6,9,11-13H2,1-2H3
• InChIKey: XNWZFPALVSXPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-2-yl)methanol
• IUPAC Traditional name: (1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}azepan-2-yl)methanol
• Synonyms: {1-[4-methoxy-3-(methoxymethyl)benzyl]azepan-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.112084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8388172
• LogD (pH = 7.4): 0.8063957
• Log P: 2.297348
• Molar Refractivity: 85.3365 cm^3
• Polarizability: 33.359943 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -2.71
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 6