10-methoxy-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 401448
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1n(cc(n1)CN1Cc2c(OCCC1)c(OC)ccc2)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-25-19-10-5-7-16-13-23(11-6-12-26-20(16)19)14-17-15-24(22-21-17)18-8-3-2-4-9-18/h2-5,7-10,15H,6,11-14H2,1H3
• InChIKey: YZNHSUCDVMDPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[(1-phenyl-1,2,3-triazol-4-yl)methyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.111988
• LogD (pH = 7.4): 2.9633703
• Log P: 2.9986224
• Molar Refractivity: 101.2326 cm^3
• Polarizability: 39.31888 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -3.28
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 4