{5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]furan-2-yl}methanol

• ChemBase ID: 828860
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c12c(OCCCN(C1)Cc1oc(cc1)CO)c(OC)ccc2
• Canonical SMILES: OCc1ccc(o1)CN1CCCOc2c(C1)cccc2OC
• InChI: InChI=1S/C17H21NO4/c1-20-16-5-2-4-13-10-18(8-3-9-21-17(13)16)11-14-6-7-15(12-19)22-14/h2,4-7,19H,3,8-12H2,1H3
• InChIKey: MGYUXFGYPJQUAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]furan-2-yl}methanol
• IUPAC Traditional name: {5-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]furan-2-yl}methanol
• Synonyms: {5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726006
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48349336
• LogD (pH = 7.4): 1.1169366
• Log P: 1.4251059
• Molar Refractivity: 84.1204 cm^3
• Polarizability: 32.443268 Å^3
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.12
• LOG S: -2.21
• Polar Surface Area: 55.07 Å^2
• Rotatable Bonds: 4