1-(azocan-1-yl)-3-(5-methoxy-2-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol

• ChemBase ID: 715407
• Molecular Formular: C21H34N2O3
• Molecular Mass: 362.50626
• Monoisotopic Mass: 362.25694296
• SMILES: c1(c(ccc(c1)OC)CNCC=C)OCC(CN1CCCCCCC1)O
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCCCCCC1)O)CNCC=C
• InChI: InChI=1S/C21H34N2O3/c1-3-11-22-15-18-9-10-20(25-2)14-21(18)26-17-19(24)16-23-12-7-5-4-6-8-13-23/h3,9-10,14,19,22,24H,1,4-8,11-13,15-17H2,2H3
• InChIKey: FVUPDADGNSATEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(azocan-1-yl)-3-(5-methoxy-2-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC Traditional name: 1-(azocan-1-yl)-3-{5-methoxy-2-[(prop-2-en-1-ylamino)methyl]phenoxy}propan-2-ol
• Synonyms: 1-{2-[(allylamino)methyl]-5-methoxyphenoxy}-3-(1-azocanyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Log P: 3.075315
• Molar Refractivity: 106.7207 cm^3
• Polarizability: 42.00869 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.079299
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9820487
• LogD (pH = 7.4): 0.057438057

供应商提供(Chembridge)

• Log P: 3.89
• LOG S: -2.06
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 9
• H Acceptors: 5
• H Donor: 2