3-{[benzyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 494669
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(Cc1ccccc1)C)Cc1ncccc1
• Canonical SMILES: CN(Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O/c1-19-11-12-21-15-22(17-27(2)16-20-8-4-3-5-9-20)25(29)28(24(21)14-19)18-23-10-6-7-13-26-23/h3-15H,16-18H2,1-2H3
• InChIKey: KDHBBKPVASXQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[benzyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-{[benzyl(methyl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)quinolin-2-one
• Synonyms: 3-{[benzyl(methyl)amino]methyl}-7-methyl-1-(2-pyridinylmethyl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3152844
• LogD (pH = 7.4): 3.0988262
• Log P: 4.1109014
• Molar Refractivity: 117.841 cm^3
• Polarizability: 45.14132 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.02
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6