[7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

• ChemBase ID: 499352
• Molecular Formular: C21H22N2O2
• Molecular Mass: 334.41158
• Monoisotopic Mass: 334.16812795
• SMILES: n1c(c2c3c(cc(c2)C)CC(O3)CN)cc(c2c1c(OC)ccc2)C
• Canonical SMILES: NCC1Oc2c(C1)cc(cc2c1cc(C)c2c(n1)c(OC)ccc2)C
• InChI: InChI=1S/C21H22N2O2/c1-12-7-14-10-15(11-22)25-21(14)17(8-12)18-9-13(2)16-5-4-6-19(24-3)20(16)23-18/h4-9,15H,10-11,22H2,1-3H3
• InChIKey: ANKCHQFRKPLRHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• IUPAC Traditional name: [7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine
• Synonyms: 1-[7-(8-methoxy-4-methylquinolin-2-yl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.19
• LOG S: -3.35
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4

JChem

• LogD (pH = 5.5): 1.212486
• LogD (pH = 7.4): 2.2979853
• Log P: 4.1781483
• Molar Refractivity: 98.6819 cm^3
• Polarizability: 40.967102 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1