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

• ChemBase ID: 428286
• Molecular Formular: C14H15N5O3S
• Molecular Mass: 333.3656
• Monoisotopic Mass: 333.08956037
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cc2c(NC(=O)CO2)cc1)(C)C
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C14H15N5O3S/c1-14(2,12-18-19-13(15)23-12)17-11(21)7-3-4-8-9(5-7)22-6-10(20)16-8/h3-5H,6H2,1-2H3,(H2,15,19)(H,16,20)(H,17,21)
• InChIKey: JPGCSHXGTBJUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.36426
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.2584674
• LogD (pH = 7.4): 0.2584253
• Log P: 0.25847012
• Molar Refractivity: 87.4519 cm^3
• Polarizability: 31.308859 Å^3
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.26
• LOG S: -2.72
• Polar Surface Area: 119.23 Å^2
• Rotatable Bonds: 3