4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 760846
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: c12c(C(c3c(ccc(c3)OC)O)CC(=O)N2)ccc(c1C)N1CCCC1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1ccc(c2C)N1CCCC1)O
• InChI: InChI=1S/C21H24N2O3/c1-13-18(23-9-3-4-10-23)7-6-15-16(12-20(25)22-21(13)15)17-11-14(26-2)5-8-19(17)24/h5-8,11,16,24H,3-4,9-10,12H2,1-2H3,(H,22,25)
• InChIKey: UCNLBRYUWOZQOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• Synonyms: 4-(2-hydroxy-5-methoxyphenyl)-8-methyl-7-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.697651
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4568126
• LogD (pH = 7.4): 3.5006783
• Log P: 3.503468
• Molar Refractivity: 104.2844 cm^3
• Polarizability: 38.570633 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.38
• LOG S: -4.08
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3