(3S,7S)-5-(1,3-thiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene-3-carboxylic acid

• ChemBase ID: 734515
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: [C@@]12(CN(c3nccs3)C[C@H]1COc1c(C2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2COc2c(C1)cccc2)c1nccs1
• InChI: InChI=1S/C16H16N2O3S/c19-14(20)16-7-11-3-1-2-4-13(11)21-9-12(16)8-18(10-16)15-17-5-6-22-15/h1-6,12H,7-10H2,(H,19,20)/t12-,16+/m0/s1
• InChIKey: JWXYTHXPRGWBAK-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S)-5-(1,3-thiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• IUPAC Traditional name: (3S,7S)-5-(1,3-thiazol-2-yl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-triene-3-carboxylic acid
• Synonyms: (3aS*,10aS*)-2-(1,3-thiazol-2-yl)-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrole-10a(10H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4057574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4592634
• LogD (pH = 7.4): -0.27673203
• Log P: 2.4123647
• Molar Refractivity: 82.4956 cm^3
• Polarizability: 31.503841 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.02
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 2