N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 375076
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CC#Cc1ccccc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1nc2ccccc2c(=O)[nH]1)CC#Cc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c1-2-3-15-25(16-9-12-17-10-5-4-6-11-17)22(27)20-23-19-14-8-7-13-18(19)21(26)24-20/h4-8,10-11,13-14H,2-3,15-16H2,1H3,(H,23,24,26)
• InChIKey: XTNHUSIUJFGHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3H-quinazoline-2-carboxamide
• Synonyms: N-butyl-4-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.747731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8934903
• LogD (pH = 7.4): 3.7562716
• Log P: 3.8956604
• Molar Refractivity: 104.9185 cm^3
• Polarizability: 39.406086 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.9
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7