2-(azepan-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide

• ChemBase ID: 583169
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CN1CCCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CN1CCCCCC1
• InChI: InChI=1S/C22H28N4O/c27-21(16-26-13-6-1-2-7-14-26)24-19-11-8-12-20-18(19)15-23-22(25-20)17-9-4-3-5-10-17/h3-5,9-10,15,19H,1-2,6-8,11-14,16H2,(H,24,27)
• InChIKey: YJYSJWZQELTELZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• IUPAC Traditional name: 2-(azepan-1-yl)-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)acetamide
• Synonyms: 2-(1-azepanyl)-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019311
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0129192
• LogD (pH = 7.4): 2.7686903
• Log P: 3.3761764
• Molar Refractivity: 117.9806 cm^3
• Polarizability: 42.12205 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.71
• LOG S: -4.04
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4