7-methoxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 324445
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: n1(c(=O)c(cc2c1cc(cc2)OC)CNCCc1c(OC)cccc1)CC#C
• Canonical SMILES: C#CCn1c(=O)c(CNCCc2ccccc2OC)cc2c1cc(OC)cc2
• InChI: InChI=1S/C23H24N2O3/c1-4-13-25-21-15-20(27-2)10-9-18(21)14-19(23(25)26)16-24-12-11-17-7-5-6-8-22(17)28-3/h1,5-10,14-15,24H,11-13,16H2,2-3H3
• InChIKey: DSHOSKLAXOULDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-methoxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-1-(prop-2-yn-1-yl)quinolin-2-one
• Synonyms: 7-methoxy-3-({[2-(2-methoxyphenyl)ethyl]amino}methyl)-1-(2-propyn-1-yl)-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22851208
• LogD (pH = 7.4): 1.2134762
• Log P: 2.8275611
• Molar Refractivity: 110.8332 cm^3
• Polarizability: 42.183475 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.23
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 7