10-methoxy-5-(3-phenyl-1,2-oxazole-5-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 727877
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)cc(no1)c1ccccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H20N2O4/c1-25-18-10-5-9-16-14-23(11-6-12-26-20(16)18)21(24)19-13-17(22-27-19)15-7-3-2-4-8-15/h2-5,7-10,13H,6,11-12,14H2,1H3
• InChIKey: JGZKHKNSHBTKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8864257
• LogD (pH = 7.4): 2.8864257
• Log P: 2.8864257
• Molar Refractivity: 101.4489 cm^3
• Polarizability: 39.526947 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.47
• LOG S: -3.11
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 3