N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 421071
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: c1(c2c([nH]c(=O)c1)cccc2)C(=O)NCCN1CC(c2c(C)cccc2)CC1
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NCCN1CCC(C1)c1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)17-10-12-26(15-17)13-11-24-23(28)20-14-22(27)25-21-9-5-4-8-19(20)21/h2-9,14,17H,10-13,15H2,1H3,(H,24,28)(H,25,27)
• InChIKey: KWICSKUAJLNKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-{2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl}-2-oxo-1H-quinoline-4-carboxamide
• Synonyms: N-{2-[3-(2-methylphenyl)-1-pyrrolidinyl]ethyl}-2-oxo-1,2-dihydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0030825464
• LogD (pH = 7.4): 1.7308753
• Log P: 2.9416032
• Molar Refractivity: 113.1652 cm^3
• Polarizability: 42.32716 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.73
• LOG S: -4.27
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5