5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazin-2-ol

• ChemBase ID: 464513
• Molecular Formular: C14H12ClN3O3
• Molecular Mass: 305.71638
• Monoisotopic Mass: 305.05671894
• SMILES: N1(C(=O)c2ncc(nc2)O)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C14H12ClN3O3/c15-10-1-2-12-9(5-10)8-18(3-4-21-12)14(20)11-6-17-13(19)7-16-11/h1-2,5-7H,3-4,8H2,(H,17,19)
• InChIKey: QKLUFIXGFYDEML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)pyrazin-2-ol
• IUPAC Traditional name: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)pyrazin-2-ol
• Synonyms: 5-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]pyrazin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.690331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5119299
• LogD (pH = 7.4): 1.5097703
• Log P: 1.5119575
• Molar Refractivity: 76.45 cm^3
• Polarizability: 29.0107 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.03
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 1