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

• ChemBase ID: 599261
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2ccc(cc2)C2CNCCC2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C23H28N2O3/c1-27-21-7-2-5-20-16-25(13-4-14-28-22(20)21)23(26)18-10-8-17(9-11-18)19-6-3-12-24-15-19/h2,5,7-11,19,24H,3-4,6,12-16H2,1H3
• InChIKey: KQJWANJHYGFBOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46648976
• LogD (pH = 7.4): 0.24586609
• Log P: 2.7518222
• Molar Refractivity: 110.7092 cm^3
• Polarizability: 42.50864 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: 2.53
• LOG S: -4.13
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3