1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide

• ChemBase ID: 789690
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C(=O)NC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CNC(=O)C1CCN(C1)Cc1cc2cccc(c2nc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C24H27N3O2/c1-16-5-4-6-18-13-20(15-27-12-11-19(14-27)24(28)25-2)23(26-22(16)18)17-7-9-21(29-3)10-8-17/h4-10,13,19H,11-12,14-15H2,1-3H3,(H,25,28)
• InChIKey: CCURTOLGHZNDRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-{[2-(4-methoxyphenyl)-8-methylquinolin-3-yl]methyl}-N-methylpyrrolidine-3-carboxamide
• Synonyms: 1-{[2-(4-methoxyphenyl)-8-methyl-3-quinolinyl]methyl}-N-methyl-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.84371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2522554
• LogD (pH = 7.4): 1.4516004
• Log P: 3.6623058
• Molar Refractivity: 115.1364 cm^3
• Polarizability: 47.15368 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.26
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5