N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 727631
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)CC(C(=O)N(Cc2occc2)Cc2ncccc2)c2c1cccc2)C
• Canonical SMILES: O=C1CC(C(=O)N(Cc2ccco2)Cc2ccccn2)c2c(N1C)cccc2
• InChI: InChI=1S/C22H21N3O3/c1-24-20-10-3-2-9-18(20)19(13-21(24)26)22(27)25(15-17-8-6-12-28-17)14-16-7-4-5-11-23-16/h2-12,19H,13-15H2,1H3
• InChIKey: IAKGZKJKCNQIES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydroquinoline-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-methyl-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.77913
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5991609
• LogD (pH = 7.4): 1.616604
• Log P: 1.6168313
• Molar Refractivity: 104.0943 cm^3
• Polarizability: 40.043377 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.59
• LOG S: -2.0
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 5