1-(azepan-1-yl)-3-[4-({[(3-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol

• ChemBase ID: 837458
• Molecular Formular: C24H33ClN2O3
• Molecular Mass: 432.98342
• Monoisotopic Mass: 432.21797061
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(Cl)ccc2)OC)O)CCCCCC1
• Canonical SMILES: COc1cc(CNCc2cccc(c2)Cl)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C24H33ClN2O3/c1-29-24-14-20(16-26-15-19-7-6-8-21(25)13-19)9-10-23(24)30-18-22(28)17-27-11-4-2-3-5-12-27/h6-10,13-14,22,26,28H,2-5,11-12,15-18H2,1H3
• InChIKey: KRFQWGNBMLUHHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-[4-({[(3-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-[4-({[(3-chlorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]propan-2-ol
• Synonyms: 1-(1-azepanyl)-3-(4-{[(3-chlorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079026
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9729304
• LogD (pH = 7.4): 1.1273574
• Log P: 4.2280145
• Molar Refractivity: 122.3744 cm^3
• Polarizability: 48.1731 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.08
• LOG S: -4.07
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9