4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine

• ChemBase ID: 451887
• Molecular Formular: C16H12N2O2S2
• Molecular Mass: 328.40868
• Monoisotopic Mass: 328.03401963
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1c2c(OCC1)cccc2
• Canonical SMILES: O=C(N1CCOc2c1cccc2)c1csc(n1)c1cccs1
• InChI: InChI=1S/C16H12N2O2S2/c19-16(11-10-22-15(17-11)14-6-3-9-21-14)18-7-8-20-13-5-2-1-4-12(13)18/h1-6,9-10H,7-8H2
• InChIKey: RUWPQXGUWVMOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-3,4-dihydro-2H-1,4-benzoxazine
• IUPAC Traditional name: 4-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-2,3-dihydro-1,4-benzoxazine
• Synonyms: 4-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3,4-dihydro-2H-1,4-benzoxazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4465618
• LogD (pH = 7.4): 3.4465618
• Log P: 3.4465618
• Molar Refractivity: 96.0295 cm^3
• Polarizability: 33.33242 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.07
• LOG S: -4.21
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2