4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 379157
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c1(C(=O)NC2c3c(nc(nc3)c3ccccc3)CCC2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c1-12-17(25-11-21-12)19(24)23-16-9-5-8-15-14(16)10-20-18(22-15)13-6-3-2-4-7-13/h2-4,6-7,10-11,16H,5,8-9H2,1H3,(H,23,24)
• InChIKey: KRJDHYYMENRRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.8
• LOG S: -4.52
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5

JChem

• LogD (pH = 5.5): 2.0462942
• LogD (pH = 7.4): 2.0465128
• Log P: 2.0465236
• Molar Refractivity: 103.6575 cm^3
• Polarizability: 35.551018 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.105139
• H Acceptors: 4
• H Donor: 1