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

• ChemBase ID: 855491
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C16H17N3O4/c1-22-13-5-2-4-11-10-19(6-3-7-23-15(11)13)16(21)12-8-18-14(20)9-17-12/h2,4-5,8-9H,3,6-7,10H2,1H3,(H,18,20)
• InChIKey: CLVYPERRMODAFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692126
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.8101738
• LogD (pH = 7.4): 0.80802304
• Log P: 0.8102013
• Molar Refractivity: 82.9738 cm^3
• Polarizability: 31.468893 Å^3
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.29
• LOG S: -3.06
• Polar Surface Area: 84.78 Å^2
• Rotatable Bonds: 2