{2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol

• ChemBase ID: 825840
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c(c(cc2c1c(ccc2)C)CO)Oc1c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1nc2c(C)cccc2cc1CO)CN1CCCC1
• InChI: InChI=1S/C23H26N2O3/c1-16-6-5-7-18-13-19(15-26)23(24-22(16)18)28-21-12-17(8-9-20(21)27-2)14-25-10-3-4-11-25/h5-9,12-13,26H,3-4,10-11,14-15H2,1-2H3
• InChIKey: QRUBUFPXQXJBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol
• IUPAC Traditional name: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol
• Synonyms: {2-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-8-methylquinolin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.372441
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3885108
• LogD (pH = 7.4): 3.155705
• Log P: 4.1612396
• Molar Refractivity: 110.9376 cm^3
• Polarizability: 44.03901 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.16
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 6