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

• ChemBase ID: 669863
• Molecular Formular: C15H19N3O2
• Molecular Mass: 273.33026
• Monoisotopic Mass: 273.14772686
• SMILES: c12c(OCCCN(C1)Cc1ncc[nH]1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H19N3O2/c1-19-13-5-2-4-12-10-18(8-3-9-20-15(12)13)11-14-16-6-7-17-14/h2,4-7H,3,8-11H2,1H3,(H,16,17)
• InChIKey: HZDFHDVYGJIEFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2561006
• LogD (pH = 7.4): 1.1150061
• Log P: 1.1669044
• Molar Refractivity: 77.3179 cm^3
• Polarizability: 29.93103 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.81
• LOG S: -1.73
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3