6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 846498
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(OCCC1)c(OC)ccc2)C(=O)N
• Canonical SMILES: COc1cccc2c1OCCCN(C2)Cc1ccc(c(=O)[nH]1)C(=O)N
• InChI: InChI=1S/C18H21N3O4/c1-24-15-5-2-4-12-10-21(8-3-9-25-16(12)15)11-13-6-7-14(17(19)22)18(23)20-13/h2,4-7H,3,8-11H2,1H3,(H2,19,22)(H,20,23)
• InChIKey: IIAALKHTAYZTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocin-5-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-[(10-methoxy-3,4-dihydro-2H-1,5-benzoxazocin-5(6H)-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167087
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4362005
• LogD (pH = 7.4): -0.15690182
• Log P: -0.041362964
• Molar Refractivity: 95.4668 cm^3
• Polarizability: 35.80184 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -2.87
• Polar Surface Area: 97.65 Å^2
• Rotatable Bonds: 4