3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one

• ChemBase ID: 399371
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1cc2cc(OC)c(cc2[nH]c1=O)OC
• InChI: InChI=1S/C18H22N2O3/c1-4-14-6-5-7-20(14)11-13-8-12-9-16(22-2)17(23-3)10-15(12)19-18(13)21/h5-6,8-10,14H,4,7,11H2,1-3H3,(H,19,21)
• InChIKey: WJWKCRLBDVYVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxy-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
• Synonyms: 3-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]-6,7-dimethoxyquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6509285
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44308352
• LogD (pH = 7.4): 1.3142899
• Log P: 2.4001138
• Molar Refractivity: 93.3566 cm^3
• Polarizability: 34.632168 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -4.33
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 5