3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide

• ChemBase ID: 328100
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)Nc2cc3c(N(C(=O)CO3)C)cc2)CC(C1)Oc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OC1CN(C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2C
• InChI: InChI=1S/C21H23N3O4/c1-3-14-6-4-5-7-18(14)28-16-11-24(12-16)21(26)22-15-8-9-17-19(10-15)27-13-20(25)23(17)2/h4-10,16H,3,11-13H2,1-2H3,(H,22,26)
• InChIKey: XBOHNBRZALLIGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide
• IUPAC Traditional name: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide
• Synonyms: 3-(2-ethylphenoxy)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.12964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4604788
• LogD (pH = 7.4): 2.460478
• Log P: 2.4604788
• Molar Refractivity: 105.1697 cm^3
• Polarizability: 39.86271 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.75
• LOG S: -4.33
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4