N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide

• ChemBase ID: 590345
• Molecular Formular: C28H33N3O3
• Molecular Mass: 459.57992
• Monoisotopic Mass: 459.25219193
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)C1OCCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C1CCCO1)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C28H33N3O3/c1-30(2)27-23(15-22-14-20-6-4-7-21(20)16-25(22)29-27)18-31(28(32)26-8-5-13-34-26)17-19-9-11-24(33-3)12-10-19/h9-12,14-16,26H,4-8,13,17-18H2,1-3H3
• InChIKey: GIRSJLGWFDXSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)tetrahydro-2-furancarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.86367
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4192147
• LogD (pH = 7.4): 5.003084
• Log P: 5.0198126
• Molar Refractivity: 135.232 cm^3
• Polarizability: 52.57606 Å^3
• Polar Surface Area: 54.9 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: 5.18
• LOG S: -4.1
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5