N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide

• ChemBase ID: 520686
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: c1(c(CN(C(=O)c2occc2)CC2OCCC2)cc2c(n1)ccc(c2)C)N1CCCCCC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCCCCC1)CN(C(=O)c1ccco1)CC1CCCO1
• InChI: InChI=1S/C27H33N3O3/c1-20-10-11-24-21(16-20)17-22(26(28-24)29-12-4-2-3-5-13-29)18-30(19-23-8-6-14-32-23)27(31)25-9-7-15-33-25/h7,9-11,15-17,23H,2-6,8,12-14,18-19H2,1H3
• InChIKey: OJMLZCXVGPOKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• IUPAC Traditional name: N-{[2-(azepan-1-yl)-6-methylquinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)furan-2-carboxamide
• Synonyms: N-{[2-(1-azepanyl)-6-methyl-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7743216
• LogD (pH = 7.4): 5.1356683
• Log P: 5.1430593
• Molar Refractivity: 130.6356 cm^3
• Polarizability: 50.467762 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.95
• LOG S: -6.19
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 6