2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide

• ChemBase ID: 320580
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c(cc2NC(=O)CC(c2c1)/C=C/c1ccccc1)N1CCCC1)C(=O)N
• Canonical SMILES: O=C1CC(/C=C/c2ccccc2)c2c(N1)cc(c(c2)C(=O)N)N1CCCC1
• InChI: InChI=1S/C22H23N3O2/c23-22(27)18-13-17-16(9-8-15-6-2-1-3-7-15)12-21(26)24-19(17)14-20(18)25-10-4-5-11-25/h1-3,6-9,13-14,16H,4-5,10-12H2,(H2,23,27)(H,24,26)/b9-8+
• InChIKey: AXRCILNIINJKID-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinoline-6-carboxamide
• IUPAC Traditional name: 2-oxo-4-[(E)-2-phenylethenyl]-7-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinoline-6-carboxamide
• Synonyms: 2-oxo-4-[(E)-2-phenylvinyl]-7-pyrrolidin-1-yl-1,2,3,4-tetrahydroquinoline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.186091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9117424
• LogD (pH = 7.4): 2.9118373
• Log P: 2.9118392
• Molar Refractivity: 110.1961 cm^3
• Polarizability: 40.034843 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -4.5
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4