3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one

• ChemBase ID: 771107
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: n1(c(=O)c(cc2c1cc(c(c2)OC)OC)CNCC)Cc1ccc(cc1)C
• Canonical SMILES: CCNCc1cc2cc(OC)c(cc2n(c1=O)Cc1ccc(cc1)C)OC
• InChI: InChI=1S/C22H26N2O3/c1-5-23-13-18-10-17-11-20(26-3)21(27-4)12-19(17)24(22(18)25)14-16-8-6-15(2)7-9-16/h6-12,23H,5,13-14H2,1-4H3
• InChIKey: GUZCTGMDPVUGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-[(4-methylphenyl)methyl]quinolin-2-one
• Synonyms: 3-[(ethylamino)methyl]-6,7-dimethoxy-1-(4-methylbenzyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.13027778
• LogD (pH = 7.4): 1.5813214
• Log P: 3.1810462
• Molar Refractivity: 108.2878 cm^3
• Polarizability: 41.437943 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.06
• LOG S: -3.98
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 3