N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 735701
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCC1=CCCCC1
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C18H22N2O3/c1-23-15-9-5-8-13-14(10-16(21)20-17(13)15)18(22)19-11-12-6-3-2-4-7-12/h5-6,8-9,14H,2-4,7,10-11H2,1H3,(H,19,22)(H,20,21)
• InChIKey: RYMJQFTZFHOZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-8-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2091465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7850829
• LogD (pH = 7.4): 1.7850766
• Log P: 1.785083
• Molar Refractivity: 90.1259 cm^3
• Polarizability: 33.810833 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.04
• LOG S: -3.23
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4