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

• ChemBase ID: 381448
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: N1(C(=O)c2cnncc2)Cc2c(OCCC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1ccnnc1
• InChI: InChI=1S/C16H17N3O3/c1-21-14-5-2-4-13-11-19(8-3-9-22-15(13)14)16(20)12-6-7-17-18-10-12/h2,4-7,10H,3,8-9,11H2,1H3
• InChIKey: HHXPOSICTLTDJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-(pyridazine-4-carbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-(pyridazine-4-carbonyl)-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-(pyridazin-4-ylcarbonyl)-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.37135476
• LogD (pH = 7.4): 0.37136117
• Log P: 0.37136126
• Molar Refractivity: 83.0716 cm^3
• Polarizability: 30.826683 Å^3
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.28
• LOG S: -2.45
• Polar Surface Area: 64.55 Å^2
• Rotatable Bonds: 2