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

• ChemBase ID: 686799
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-7-2-6-16-14-21(11-4-12-24-19(16)17)18(22)9-8-15-5-3-10-20-13-15/h2-3,5-7,10,13H,4,8-9,11-12,14H2,1H3
• InChIKey: MDDDSDQUMRQZIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC Traditional name: 1-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)-3-(pyridin-3-yl)propan-1-one
• Synonyms: 10-methoxy-5-(3-pyridin-3-ylpropanoyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6839535
• LogD (pH = 7.4): 1.774543
• Log P: 1.7758652
• Molar Refractivity: 91.8607 cm^3
• Polarizability: 35.58391 Å^3
• Polar Surface Area: 51.66 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: 2.23
• LOG S: -2.19
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4