1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azepan-3-amine

• ChemBase ID: 657044
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(c(c(OC)ccc1)OCCn1cncc1)CN1CC(N)CCCC1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1CCCCC(C1)N
• InChI: InChI=1S/C19H28N4O2/c1-24-18-7-4-5-16(13-23-9-3-2-6-17(20)14-23)19(18)25-12-11-22-10-8-21-15-22/h4-5,7-8,10,15,17H,2-3,6,9,11-14,20H2,1H3
• InChIKey: PJXGPWSDSXBHEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azepan-3-amine
• IUPAC Traditional name: 1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)azepan-3-amine
• Synonyms: 1-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.7507021
• LogD (pH = 7.4): -0.6653335
• Log P: 1.6193763
• Molar Refractivity: 99.2296 cm^3
• Polarizability: 38.74593 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.17
• LOG S: -1.7
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7