2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide

• ChemBase ID: 568736
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c12c(C(=O)NC[C@H]3OCCC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(C)cc2=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C16H18N2O3/c1-10-8-14(19)12-5-2-6-13(15(12)18-10)16(20)17-9-11-4-3-7-21-11/h2,5-6,8,11H,3-4,7,9H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: YVVOGJRVMYXDJS-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide
• IUPAC Traditional name: 2-methyl-4-oxo-N-[(2S)-oxolan-2-ylmethyl]-1H-quinoline-8-carboxamide
• Synonyms: 2-methyl-4-oxo-N-[(2S)-tetrahydrofuran-2-ylmethyl]-1,4-dihydroquinoline-8-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7140465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6449053
• LogD (pH = 7.4): 1.6447079
• Log P: 1.6449081
• Molar Refractivity: 83.0676 cm^3
• Polarizability: 29.93103 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.13
• LOG S: -3.96
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 3