N-(2-methylpropyl)-3-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 765123
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C(=O)(N(CC(C)C)CC#Cc1ccccc1)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: CC(CN(C(=O)c1ccc2c(c1)OCC(=O)N2)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-16(2)14-24(12-6-9-17-7-4-3-5-8-17)22(26)18-10-11-19-20(13-18)27-15-21(25)23-19/h3-5,7-8,10-11,13,16H,12,14-15H2,1-2H3,(H,23,25)
• InChIKey: KTQQDAZVSQQMGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-3-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-3-oxo-N-(3-phenylprop-2-yn-1-yl)-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-isobutyl-3-oxo-N-(3-phenylprop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4952261
• LogD (pH = 7.4): 3.4951816
• Log P: 3.4952266
• Molar Refractivity: 103.6856 cm^3
• Polarizability: 39.36389 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.38
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6