2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 714814
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21-15-18(17-9-2-3-10-19(17)24-21)22(27)23-12-6-14-25-13-5-8-16-7-1-4-11-20(16)25/h1-4,7,9-11,15H,5-6,8,12-14H2,(H,23,27)(H,24,26)
• InChIKey: WSTCHSBDOJLKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3751135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6678424
• LogD (pH = 7.4): 2.9539459
• Log P: 2.9591446
• Molar Refractivity: 109.2909 cm^3
• Polarizability: 40.172207 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.89
• LOG S: -4.3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5