N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide

• ChemBase ID: 840908
• Molecular Formular: C26H33N3O3
• Molecular Mass: 435.55852
• Monoisotopic Mass: 435.25219193
• SMILES: c1(c(CN(C(=O)c2cocc2)CCCOC)cc2c(n1)cc(cc2)C)N1CCCCCC1
• Canonical SMILES: COCCCN(C(=O)c1cocc1)Cc1cc2ccc(cc2nc1N1CCCCCC1)C
• InChI: InChI=1S/C26H33N3O3/c1-20-8-9-21-17-23(25(27-24(21)16-20)28-11-5-3-4-6-12-28)18-29(13-7-14-31-2)26(30)22-10-15-32-19-22/h8-10,15-17,19H,3-7,11-14,18H2,1-2H3
• InChIKey: IVOQCVWGCOVJFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide
• IUPAC Traditional name: N-{[2-(azepan-1-yl)-7-methylquinolin-3-yl]methyl}-N-(3-methoxypropyl)furan-3-carboxamide
• Synonyms: N-{[2-(1-azepanyl)-7-methyl-3-quinolinyl]methyl}-N-(3-methoxypropyl)-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2954516
• LogD (pH = 7.4): 4.804492
• Log P: 4.8174534
• Molar Refractivity: 128.4123 cm^3
• Polarizability: 49.35223 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.67
• LOG S: -5.19
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7