N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 501683
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12C(C(=O)NCc3cc4c([nH]cc4)cc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N3O3/c1-26-14-3-5-18-15(9-14)16(10-19(24)23-18)20(25)22-11-12-2-4-17-13(8-12)6-7-21-17/h2-9,16,21H,10-11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: BMOQDEQQZDQUCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• Synonyms: N-(1H-indol-5-ylmethyl)-6-methoxy-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178944
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8216606
• LogD (pH = 7.4): 1.8216606
• Log P: 1.8216606
• Molar Refractivity: 99.307 cm^3
• Polarizability: 38.515694 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.4
• LOG S: -2.94
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 4