1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase ID: 460457
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: C(=O)(C(=O)N1Cc2c(OCCC1)c(OC)ccc2)c1n(ccc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O4/c1-19-9-4-7-14(19)16(21)18(22)20-10-5-11-24-17-13(12-20)6-3-8-15(17)23-2/h3-4,6-9H,5,10-12H2,1-2H3
• InChIKey: FJUOVCYYYAAABS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• Synonyms: 2-(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6520237
• LogD (pH = 7.4): 1.6520237
• Log P: 1.6520237
• Molar Refractivity: 89.8397 cm^3
• Polarizability: 34.186024 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.76
• LOG S: -2.24
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 3