N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 777100
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCCN1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCCCN1CCc2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-24-19-9-4-3-8-17(19)15-18(22(24)27)21(26)23-12-6-13-25-14-11-16-7-2-5-10-20(16)25/h2,5,7,10,15H,3-4,6,8-9,11-14H2,1H3,(H,23,26)
• InChIKey: ZLQVHZSGBSWGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-[3-(2,3-dihydroindol-1-yl)propyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• Synonyms: N-[3-(2,3-dihydro-1H-indol-1-yl)propyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.55229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1452336
• LogD (pH = 7.4): 2.2021503
• Log P: 2.2029266
• Molar Refractivity: 109.8517 cm^3
• Polarizability: 40.60226 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.49
• LOG S: -3.99
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5