2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase ID: 672438
• Molecular Formular: C22H20N4O4
• Molecular Mass: 404.4186
• Monoisotopic Mass: 404.14845514
• SMILES: n1c(noc1CN(C(=O)Cc1cc2NC(=O)COc2cc1)CC=C)c1ccccc1
• Canonical SMILES: C=CCN(C(=O)Cc1ccc2c(c1)NC(=O)CO2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H20N4O4/c1-2-10-26(13-20-24-22(25-30-20)16-6-4-3-5-7-16)21(28)12-15-8-9-18-17(11-15)23-19(27)14-29-18/h2-9,11H,1,10,12-14H2,(H,23,27)
• InChIKey: RJNGJPLOBKFTQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC Traditional name: 2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• Synonyms: N-allyl-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.593987
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9473832
• LogD (pH = 7.4): 2.9473567
• Log P: 2.9473834
• Molar Refractivity: 122.8778 cm^3
• Polarizability: 42.16259 Å^3
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -3.52
• Polar Surface Area: 97.56 Å^2
• Rotatable Bonds: 7