2-methoxy-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-phenylethan-1-one

• ChemBase ID: 536972
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: N1(C(=O)C(c2ccccc2)OC)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COC(C(=O)N1CCCOc2c(C1)cccc2OC)c1ccccc1
• InChI: InChI=1S/C20H23NO4/c1-23-17-11-6-10-16-14-21(12-7-13-25-18(16)17)20(22)19(24-2)15-8-4-3-5-9-15/h3-6,8-11,19H,7,12-14H2,1-2H3
• InChIKey: VBVPESPDWCHMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-2-phenylethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-2-phenylethanone
• Synonyms: 10-methoxy-5-[methoxy(phenyl)acetyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.476937
• LogD (pH = 7.4): 2.476937
• Log P: 2.476937
• Molar Refractivity: 95.506 cm^3
• Polarizability: 37.170647 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -4.75
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4