1-(azepan-1-yl)-3-(4-chloro-2-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 448437
• Molecular Formular: C19H29ClN2O2
• Molecular Mass: 352.89876
• Monoisotopic Mass: 352.19175586
• SMILES: c1(c(OCC(CN2CCCCCC2)O)ccc(c1)Cl)CNCC=C
• Canonical SMILES: C=CCNCc1cc(Cl)ccc1OCC(CN1CCCCCC1)O
• InChI: InChI=1S/C19H29ClN2O2/c1-2-9-21-13-16-12-17(20)7-8-19(16)24-15-18(23)14-22-10-5-3-4-6-11-22/h2,7-8,12,18,21,23H,1,3-6,9-11,13-15H2
• InChIKey: YHGLKSOUNSZAMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azepan-1-yl)-3-(4-chloro-2-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azepan-1-yl)-3-{4-chloro-2-[(prop-2-en-1-ylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-{2-[(allylamino)methyl]-4-chlorophenoxy}-3-(1-azepanyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079204
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5280464
• LogD (pH = 7.4): 0.66204673
• Log P: 3.3924623
• Molar Refractivity: 100.4613 cm^3
• Polarizability: 39.498898 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.09
• LOG S: -2.77
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 9