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

• ChemBase ID: 507655
• Molecular Formular: C15H16N4O3S2
• Molecular Mass: 364.44254
• Monoisotopic Mass: 364.06638239
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)10-3-4-11-12(7-10)22-8-13(20)17-11/h3-4,7H,2,5-6,8H2,1H3,(H,16,21)(H,17,20)
• InChIKey: YQYGRJLSLPCPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.366939
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7974077
• LogD (pH = 7.4): 0.7973663
• Log P: 0.7974109
• Molar Refractivity: 95.8079 cm^3
• Polarizability: 34.97916 Å^3
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.98
• LOG S: -2.69
• Polar Surface Area: 93.21 Å^2
• Rotatable Bonds: 6