3-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 861229
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)CN(Cc1c(C)cccc1)CCOC
• Canonical SMILES: COCCN(Cc1cc2ccccc2n(c1=O)C)Cc1ccccc1C
• InChI: InChI=1S/C22H26N2O2/c1-17-8-4-5-10-19(17)15-24(12-13-26-3)16-20-14-18-9-6-7-11-21(18)23(2)22(20)25/h4-11,14H,12-13,15-16H2,1-3H3
• InChIKey: VVDXELGTAQGYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[(2-methoxyethyl)[(2-methylphenyl)methyl]amino]methyl}-1-methylquinolin-2-one
• Synonyms: 3-{[(2-methoxyethyl)(2-methylbenzyl)amino]methyl}-1-methylquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.80812067
• LogD (pH = 7.4): 2.5819333
• Log P: 3.4756532
• Molar Refractivity: 106.951 cm^3
• Polarizability: 40.79685 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.4
• LOG S: -4.66
• Polar Surface Area: 34.47 Å^2
• Rotatable Bonds: 7