5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 637420
• Molecular Formular: C17H18N2O4
• Molecular Mass: 314.33582
• Monoisotopic Mass: 314.12665707
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c[nH]c(=O)cc1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C17H18N2O4/c1-22-14-5-2-4-13-11-19(8-3-9-23-16(13)14)17(21)12-6-7-15(20)18-10-12/h2,4-7,10H,3,8-9,11H2,1H3,(H,18,20)
• InChIKey: FJKBBNLYPZDALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-5-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine-5-carbonyl)-1H-pyridin-2-one
• Synonyms: 5-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587072
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38988665
• LogD (pH = 7.4): 0.38964063
• Log P: 0.38989067
• Molar Refractivity: 86.0955 cm^3
• Polarizability: 32.43685 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.06
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 2