10-methoxy-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 772029
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N1Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H18N2O3S/c1-22-15-5-2-4-12-11-20(7-3-8-23-17(12)15)18(21)14-10-16-13(19-14)6-9-24-16/h2,4-6,9-10,19H,3,7-8,11H2,1H3
• InChIKey: CIECHSRIGIAVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.805911
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4740958
• LogD (pH = 7.4): 2.4726214
• Log P: 2.474115
• Molar Refractivity: 93.2191 cm^3
• Polarizability: 36.44041 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.99
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2