N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 818943
• Molecular Formular: C19H18N2O2S
• Molecular Mass: 338.42342
• Monoisotopic Mass: 338.10889883
• SMILES: c1(C(=O)N(C2CC2)Cc2cscc2)c2c([nH]c(=O)c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N(C1CC1)Cc1cscc1
• InChI: InChI=1S/C19H18N2O2S/c1-12-2-5-17-15(8-12)16(9-18(22)20-17)19(23)21(14-3-4-14)10-13-6-7-24-11-13/h2,5-9,11,14H,3-4,10H2,1H3,(H,20,22)
• InChIKey: YVIMUJZCYCTXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-cyclopropyl-6-methyl-2-oxo-N-(thiophen-3-ylmethyl)-1H-quinoline-4-carboxamide
• Synonyms: N-cyclopropyl-6-methyl-2-oxo-N-(3-thienylmethyl)-1,2-dihydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.6289835
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2125397
• LogD (pH = 7.4): 3.21254
• Log P: 3.2125401
• Molar Refractivity: 96.8648 cm^3
• Polarizability: 35.840603 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.46
• LOG S: -3.77
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 4