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

• ChemBase ID: 703378
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: N1(C(=O)C2Cc3c(OC2)cccc3)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C1COc2c(C1)cccc2
• InChI: InChI=1S/C21H23NO4/c1-24-19-9-4-7-16-13-22(10-5-11-25-20(16)19)21(23)17-12-15-6-2-3-8-18(15)26-14-17/h2-4,6-9,17H,5,10-14H2,1H3
• InChIKey: PTXUOSRQAIIXEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6166584
• LogD (pH = 7.4): 2.6166587
• Log P: 2.6166587
• Molar Refractivity: 98.5687 cm^3
• Polarizability: 38.27305 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: 3.48
• LOG S: -4.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 2