3-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 538856
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: c1(c(snn1)CNC(=O)c1cc2c(NC(=O)CO2)cc1)C(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H16N4O3S/c1-8(2)14-12(23-19-18-14)6-16-15(21)9-3-4-10-11(5-9)22-7-13(20)17-10/h3-5,8H,6-7H2,1-2H3,(H,16,21)(H,17,20)
• InChIKey: VPYYFEZIWOJNTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxo-2,4-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365831
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6494714
• LogD (pH = 7.4): 1.6494281
• Log P: 1.6494727
• Molar Refractivity: 87.2878 cm^3
• Polarizability: 31.907978 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.28
• LOG S: -2.72
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 4