N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 489786
• Molecular Formular: C16H15ClN4O3S
• Molecular Mass: 378.8333
• Monoisotopic Mass: 378.05533904
• SMILES: C(=O)(N1C(c2nccs2)CCC1)Nc1cc2c(OCC(=O)N2)c(c1)Cl
• Canonical SMILES: O=C1COc2c(N1)cc(cc2Cl)NC(=O)N1CCCC1c1nccs1
• InChI: InChI=1S/C16H15ClN4O3S/c17-10-6-9(7-11-14(10)24-8-13(22)20-11)19-16(23)21-4-1-2-12(21)15-18-3-5-25-15/h3,5-7,12H,1-2,4,8H2,(H,19,23)(H,20,22)
• InChIKey: XPHRYMGGFWQUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(8-chloro-3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(8-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(1,3-thiazol-2-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.355774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7841965
• LogD (pH = 7.4): 1.7843139
• Log P: 1.7843617
• Molar Refractivity: 95.3973 cm^3
• Polarizability: 35.39181 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.94
• LOG S: -3.62
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2