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

• ChemBase ID: 662743
• Molecular Formular: C17H14N4O4S
• Molecular Mass: 370.38246
• Monoisotopic Mass: 370.07357595
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)c1cc2c(NC(=O)CO2)cc1
• Canonical SMILES: O=C1COc2c(N1)ccc(c2)C(=O)NCc1noc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N4O4S/c22-15-9-24-13-6-10(3-4-12(13)19-15)17(23)18-8-14-20-16(25-21-14)7-11-2-1-5-26-11/h1-6H,7-9H2,(H,18,23)(H,19,22)
• InChIKey: BNXJNAOQIPQZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.365384
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7783357
• LogD (pH = 7.4): 1.7782909
• Log P: 1.7783363
• Molar Refractivity: 95.5921 cm^3
• Polarizability: 34.69886 Å^3
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.43
• LOG S: -2.27
• Polar Surface Area: 106.35 Å^2
• Rotatable Bonds: 5