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

• ChemBase ID: 629867
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(nc(nc1)C)O
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C17H19N3O4/c1-11-18-9-13(16(21)19-11)17(22)20-7-4-8-24-15-12(10-20)5-3-6-14(15)23-2/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,18,19,21)
• InChIKey: GSQKKZCGJLNCBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 1
• Log P: 0.42
• LOG S: -1.96
• Polar Surface Area: 84.78 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 10.936417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0336907
• LogD (pH = 7.4): 2.0335732
• Log P: 2.0336962
• Molar Refractivity: 88.9483 cm^3
• Polarizability: 33.224236 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2