1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione

• ChemBase ID: 650513
• Molecular Formular: C20H18N2O4S
• Molecular Mass: 382.43292
• Monoisotopic Mass: 382.09872807
• SMILES: N1(c2c(cc3c(C(c4scc(c4)C#CCO)CC(=O)N3)c2)OCC1=O)CC
• Canonical SMILES: CCN1C(=O)COc2c1cc1c(c2)NC(=O)CC1c1scc(c1)C#CCO
• InChI: InChI=1S/C20H18N2O4S/c1-2-22-16-7-13-14(18-6-12(11-27-18)4-3-5-23)8-19(24)21-15(13)9-17(16)26-10-20(22)25/h6-7,9,11,14,23H,2,5,8,10H2,1H3,(H,21,24)
• InChIKey: NJJLGNNMLLQPEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H,2H,3H,6H,7H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• IUPAC Traditional name: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-3H,6H,8H,9H-[1,4]oxazino[3,2-g]quinoline-2,7-dione
• Synonyms: 1-ethyl-9-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-8,9-dihydro-1H-[1,4]oxazino[3,2-g]quinoline-2,7(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Polarizability: 38.16456 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.403788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5590596
• LogD (pH = 7.4): 1.5590593
• Log P: 1.5590596
• Molar Refractivity: 100.8758 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 0.92
• LOG S: -2.78