N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 416785
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N(Cc1occc1)Cc1ncccc1
• Canonical SMILES: O=c1[nH]c2CCCCc2cc1C(=O)N(Cc1ccco1)Cc1ccccn1
• InChI: InChI=1S/C21H21N3O3/c25-20-18(12-15-6-1-2-9-19(15)23-20)21(26)24(14-17-8-5-11-27-17)13-16-7-3-4-10-22-16/h3-5,7-8,10-12H,1-2,6,9,13-14H2,(H,23,25)
• InChIKey: JRSCMSUFKBGCRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-(2-furylmethyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963244
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5486465
• LogD (pH = 7.4): 1.5659736
• Log P: 1.566306
• Molar Refractivity: 102.0961 cm^3
• Polarizability: 38.46648 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.59
• LOG S: -1.91
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5