N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide

• ChemBase ID: 664248
• Molecular Formular: C31H34N4O4
• Molecular Mass: 526.62606
• Monoisotopic Mass: 526.25800559
• SMILES: c1(c(CN(C(=O)c2ccc(NC(=O)C)cc2)Cc2occc2)cc2c(n1)cc(cc2)OC)N1CCCCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1ccc(cc1)NC(=O)C)Cc1ccco1)N1CCCCCC1
• InChI: InChI=1S/C31H34N4O4/c1-22(36)32-26-12-9-23(10-13-26)31(37)35(21-28-8-7-17-39-28)20-25-18-24-11-14-27(38-2)19-29(24)33-30(25)34-15-5-3-4-6-16-34/h7-14,17-19H,3-6,15-16,20-21H2,1-2H3,(H,32,36)
• InChIKey: YSTCVWQAKZKLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• IUPAC Traditional name: N-{[2-(azepan-1-yl)-7-methoxyquinolin-3-yl]methyl}-4-acetamido-N-(furan-2-ylmethyl)benzamide
• Synonyms: 4-(acetylamino)-N-{[2-(1-azepanyl)-7-methoxy-3-quinolinyl]methyl}-N-(2-furylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.753503
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5062785
• LogD (pH = 7.4): 5.0031443
• Log P: 5.015561
• Molar Refractivity: 153.2785 cm^3
• Polarizability: 58.350643 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.65
• LOG S: -8.18
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 7