4-(2,3-dihydro-1H-isoindole-2-carbonyl)-2,3,6-trimethylquinoline

• ChemBase ID: 518593
• Molecular Formular: C21H20N2O
• Molecular Mass: 316.3963
• Monoisotopic Mass: 316.15756327
• SMILES: N1(C(=O)c2c3c(nc(c2C)C)ccc(c3)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1Cc3c(C1)cccc3)c(c(n2)C)C
• InChI: InChI=1S/C21H20N2O/c1-13-8-9-19-18(10-13)20(14(2)15(3)22-19)21(24)23-11-16-6-4-5-7-17(16)12-23/h4-10H,11-12H2,1-3H3
• InChIKey: NDBGGUSVHCHUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-2,3,6-trimethylquinoline
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-2,3,6-trimethylquinoline
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2,3,6-trimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0512314
• LogD (pH = 7.4): 4.0626583
• Log P: 4.062806
• Molar Refractivity: 96.6922 cm^3
• Polarizability: 37.667023 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.3
• LOG S: -4.33
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1