N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 396397
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H19N3O3/c24-19(14-9-10-26-17-8-4-1-5-13(17)11-14)21-12-18-22-16-7-3-2-6-15(16)20(25)23-18/h1-8,14H,9-12H2,(H,21,24)(H,22,23,25)
• InChIKey: GGIIMLFPCSYQBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-[(4-oxo-3H-quinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.653189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8583815
• LogD (pH = 7.4): 1.8567569
• Log P: 1.8588479
• Molar Refractivity: 98.8224 cm^3
• Polarizability: 36.78678 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.41
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 3