4-(2,3-dihydro-1H-isoindole-2-carbonyl)-2,8-dimethylquinoline

• ChemBase ID: 420047
• Molecular Formular: C20H18N2O
• Molecular Mass: 302.36972
• Monoisotopic Mass: 302.14191321
• SMILES: N1(C(=O)c2c3c(nc(c2)C)c(ccc3)C)Cc2c(C1)cccc2
• Canonical SMILES: Cc1cc(C(=O)N2Cc3c(C2)cccc3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H18N2O/c1-13-6-5-9-17-18(10-14(2)21-19(13)17)20(23)22-11-15-7-3-4-8-16(15)12-22/h3-10H,11-12H2,1-2H3
• InChIKey: YPXAUUSUJGUPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-2,8-dimethylquinoline
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-2,8-dimethylquinoline
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-2,8-dimethylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5456693
• LogD (pH = 7.4): 3.5493379
• Log P: 3.5493848
• Molar Refractivity: 91.651 cm^3
• Polarizability: 35.903038 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: 2.84
• LOG S: -3.83
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1