1-benzyl-4-[(8-methoxyquinolin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 635683
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: N1(C(=O)CN(CC(C1)OCc1cnccc1)Cc1nc2c(OC)cccc2cc1)Cc1ccccc1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CC(OCc2cccnc2)CN(C(=O)C1)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-35-27-11-5-10-24-12-13-25(31-29(24)27)17-32-18-26(36-21-23-9-6-14-30-15-23)19-33(28(34)20-32)16-22-7-3-2-4-8-22/h2-15,26H,16-21H2,1H3
• InChIKey: KCCAFWMIIIMRDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[(8-methoxyquinolin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 1-benzyl-4-[(8-methoxyquinolin-2-yl)methyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 1-benzyl-4-[(8-methoxy-2-quinolinyl)methyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 4.58
• LOG S: -1.46
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 137.9762 cm^3
• Polarizability: 55.19781 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6737912
• LogD (pH = 7.4): 3.1762626
• Log P: 3.187031