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

• ChemBase ID: 715986
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C1(=O)NC(C(=O)NCCCN2c3c(CCC2)cccc3)Cc2c1cccc2
• Canonical SMILES: O=C(C1NC(=O)c2c(C1)cccc2)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-21-18-10-3-1-8-17(18)15-19(24-21)22(27)23-12-6-14-25-13-5-9-16-7-2-4-11-20(16)25/h1-4,7-8,10-11,19H,5-6,9,12-15H2,(H,23,27)(H,24,26)
• InChIKey: RRDSGMYKESLSSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.706251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3569965
• LogD (pH = 7.4): 2.643107
• Log P: 2.6483054
• Molar Refractivity: 107.1851 cm^3
• Polarizability: 40.13822 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: 2.06
• LOG S: -3.61
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5