10-methoxy-5-[2-(pyrrolidin-3-yl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 549970
• Molecular Formular: C22H26N2O3
• Molecular Mass: 366.45344
• Monoisotopic Mass: 366.1943427
• SMILES: C(=O)(N1Cc2c(OCCC1)c(OC)ccc2)c1c(C2CNCC2)cccc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccccc1C1CCNC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-9-4-6-17-15-24(12-5-13-27-21(17)20)22(25)19-8-3-2-7-18(19)16-10-11-23-14-16/h2-4,6-9,16,23H,5,10-15H2,1H3
• InChIKey: LQYBMGJTZNBLAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[2-(pyrrolidin-3-yl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[2-(pyrrolidin-3-yl)benzoyl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[2-(3-pyrrolidinyl)benzoyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.92741406
• LogD (pH = 7.4): -0.56269056
• Log P: 2.3072536
• Molar Refractivity: 106.1082 cm^3
• Polarizability: 40.667374 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.28
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3