4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]quinoline

• ChemBase ID: 852026
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: c1(Oc2c(cc(CN3CCCC3)cc2)OC)c2c(ncc1)cccc2
• Canonical SMILES: COc1cc(ccc1Oc1ccnc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C21H22N2O2/c1-24-21-14-16(15-23-12-4-5-13-23)8-9-20(21)25-19-10-11-22-18-7-3-2-6-17(18)19/h2-3,6-11,14H,4-5,12-13,15H2,1H3
• InChIKey: APAHEPGKATVTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]quinoline
• IUPAC Traditional name: 4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]quinoline
• Synonyms: 4-[2-methoxy-4-(pyrrolidin-1-ylmethyl)phenoxy]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.77627355
• LogD (pH = 7.4): 2.711572
• Log P: 3.8207107
• Molar Refractivity: 98.767 cm^3
• Polarizability: 39.84827 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -3.29
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5