6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 719695
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: c12c(OCCCN(C1)CC1(O)CNCCOC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)CC1(O)CNCCOC1
• InChI: InChI=1S/C17H26N2O4/c1-21-15-5-2-4-14-10-19(7-3-8-23-16(14)15)12-17(20)11-18-6-9-22-13-17/h2,4-5,18,20H,3,6-13H2,1H3
• InChIKey: ZGRWFIQWVVGQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.292131
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.4104953
• LogD (pH = 7.4): -1.8166829
• Log P: 0.19826475
• Molar Refractivity: 88.0745 cm^3
• Polarizability: 34.850266 Å^3
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.15
• LOG S: -0.8
• Polar Surface Area: 63.19 Å^2
• Rotatable Bonds: 3