3-{[ethyl(2-methylprop-2-en-1-yl)amino]methyl}-7-methyl-1-(pyridin-2-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 323173
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(CC(=C)C)CC)Cc1ncccc1
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)Cc1ccccn1)C)CC(=C)C
• InChI: InChI=1S/C23H27N3O/c1-5-25(14-17(2)3)15-20-13-19-10-9-18(4)12-22(19)26(23(20)27)16-21-8-6-7-11-24-21/h6-13H,2,5,14-16H2,1,3-4H3
• InChIKey: KTVLYQLDXQBGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6685383
• LogD (pH = 7.4): 2.3879693
• Log P: 3.7178473
• Molar Refractivity: 111.4217 cm^3
• Polarizability: 42.663116 Å^3
• Polar Surface Area: 36.44 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: -3.17
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6