N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 451330
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)NC1(CO)CCCCCC1
• Canonical SMILES: OCC1(CCCCCC1)NC(=O)C1CC(=O)Nc2c1cc(OC)cc2
• InChI: InChI=1S/C19H26N2O4/c1-25-13-6-7-16-14(10-13)15(11-17(23)20-16)18(24)21-19(12-22)8-4-2-3-5-9-19/h6-7,10,15,22H,2-5,8-9,11-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZBUWJECEPOVAHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-[1-(hydroxymethyl)cycloheptyl]-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.541212
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4759314
• LogD (pH = 7.4): 1.4759312
• Log P: 1.4759314
• Molar Refractivity: 95.405 cm^3
• Polarizability: 36.529808 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -2.84
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 4