5-[3-(3-methylphenoxy)azetidine-1-carbonyl]isoquinoline

• ChemBase ID: 618305
• Molecular Formular: C20H18N2O2
• Molecular Mass: 318.36912
• Monoisotopic Mass: 318.13682783
• SMILES: N1(C(=O)c2c3c(cncc3)ccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1cccc2c1ccnc2
• InChI: InChI=1S/C20H18N2O2/c1-14-4-2-6-16(10-14)24-17-12-22(13-17)20(23)19-7-3-5-15-11-21-9-8-18(15)19/h2-11,17H,12-13H2,1H3
• InChIKey: ZIPYMSXEJVOFMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(3-methylphenoxy)azetidine-1-carbonyl]isoquinoline
• IUPAC Traditional name: 5-[3-(3-methylphenoxy)azetidine-1-carbonyl]isoquinoline
• Synonyms: 5-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0736766
• LogD (pH = 7.4): 3.0885618
• Log P: 3.0887556
• Molar Refractivity: 92.5177 cm^3
• Polarizability: 36.62617 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.92
• LOG S: -3.16
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3