1-methyl-4-oxo-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide

• ChemBase ID: 703489
• Molecular Formular: C29H29N3O4
• Molecular Mass: 483.55826
• Monoisotopic Mass: 483.21580642
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)N(Cc1cc(OCC2COCC2)ccc1)Cc1ncccc1
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)N(Cc1ccccn1)Cc1cccc(c1)OCC1COCC1
• InChI: InChI=1S/C29H29N3O4/c1-31-18-26(28(33)25-10-2-3-11-27(25)31)29(34)32(17-23-8-4-5-13-30-23)16-21-7-6-9-24(15-21)36-20-22-12-14-35-19-22/h2-11,13,15,18,22H,12,14,16-17,19-20H2,1H3
• InChIKey: JTZDWTWJCYGOGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-oxo-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)-1,4-dihydroquinoline-3-carboxamide
• IUPAC Traditional name: 1-methyl-4-oxo-N-{[3-(oxolan-3-ylmethoxy)phenyl]methyl}-N-(pyridin-2-ylmethyl)quinoline-3-carboxamide
• Synonyms: 1-methyl-4-oxo-N-(2-pyridinylmethyl)-N-[3-(tetrahydro-3-furanylmethoxy)benzyl]-1,4-dihydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1697009
• LogD (pH = 7.4): 3.1871371
• Log P: 3.1873643
• Molar Refractivity: 138.5464 cm^3
• Polarizability: 52.774757 Å^3
• Polar Surface Area: 71.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.55
• LOG S: -4.0
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 8