N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 348464
• Molecular Formular: C29H31N3O2
• Molecular Mass: 453.57534
• Monoisotopic Mass: 453.24162725
• SMILES: n1c(c(CN(C(=O)c2occc2)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)c1ccco1)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C29H31N3O2/c1-20-7-4-10-23(15-20)28-25(17-24-16-21-8-5-9-22(21)18-26(24)30-28)19-32(13-12-31(2)3)29(33)27-11-6-14-34-27/h4,6-7,10-11,14-18H,5,8-9,12-13,19H2,1-3H3
• InChIKey: YGATUNQCMJSQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9199767
• LogD (pH = 7.4): 4.68791
• Log P: 5.78644
• Molar Refractivity: 136.5603 cm^3
• Polarizability: 54.406647 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.68
• LOG S: -5.16
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 6