10-methoxy-5-(1,3-thiazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 857204
• Molecular Formular: C15H18N2O2S
• Molecular Mass: 290.38062
• Monoisotopic Mass: 290.10889883
• SMILES: c12c(OCCCN(C1)Cc1ncsc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1cscn1
• InChI: InChI=1S/C15H18N2O2S/c1-18-14-5-2-4-12-8-17(6-3-7-19-15(12)14)9-13-10-20-11-16-13/h2,4-5,10-11H,3,6-9H2,1H3
• InChIKey: HMGSRCVZWJGWTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(1,3-thiazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(1,3-thiazol-4-ylmethyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(1,3-thiazol-4-ylmethyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.073271
• LogD (pH = 7.4): 1.9178782
• Log P: 1.9524727
• Molar Refractivity: 79.7223 cm^3
• Polarizability: 30.895407 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.61
• LOG S: -1.69
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3