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

• ChemBase ID: 709440
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: N1(C(=O)C2OCCC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1CCCO1
• InChI: InChI=1S/C16H21NO4/c1-19-13-6-2-5-12-11-17(8-4-10-21-15(12)13)16(18)14-7-3-9-20-14/h2,5-6,14H,3-4,7-11H2,1H3
• InChIKey: AVHLRXWTWKVJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(oxolane-2-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(oxolane-2-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(tetrahydrofuran-2-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.907495
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1582614
• LogD (pH = 7.4): 1.1582614
• Log P: 1.1582614
• Molar Refractivity: 78.4344 cm^3
• Polarizability: 30.557524 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -2.38
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2