N-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methyloxan-4-amine

• ChemBase ID: 577385
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: n1cn(cc1)CCCOc1cc(CN(C2CCOCC2)C)ccc1
• Canonical SMILES: CN(C1CCOCC1)Cc1cccc(c1)OCCCn1cncc1
• InChI: InChI=1S/C19H27N3O2/c1-21(18-6-12-23-13-7-18)15-17-4-2-5-19(14-17)24-11-3-9-22-10-8-20-16-22/h2,4-5,8,10,14,16,18H,3,6-7,9,11-13,15H2,1H3
• InChIKey: WNEVHXUGUKYDGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)-N-methyloxan-4-amine
• IUPAC Traditional name: N-({3-[3-(imidazol-1-yl)propoxy]phenyl}methyl)-N-methyloxan-4-amine
• Synonyms: N-{3-[3-(1H-imidazol-1-yl)propoxy]benzyl}-N-methyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.20077
• LogD (pH = 7.4): -0.3660727
• Log P: 1.685044
• Molar Refractivity: 96.3453 cm^3
• Polarizability: 37.23467 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.96
• LOG S: -2.27
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 8