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

• ChemBase ID: 836558
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c1(C(=O)N2Cc3c(OCCC2)c(OC)ccc3)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: COc1cccc2c1OCCCN(C2)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-10-5-9-16-14-24(11-6-12-27-20(16)18)21(25)17-13-22-23-19(17)15-7-3-2-4-8-15/h5,9-10,13,15H,2-4,6-8,11-12,14H2,1H3,(H,22,23)
• InChIKey: AAFRJAIAZUPWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-10-methoxy-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-10-methoxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.17275
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1177495
• LogD (pH = 7.4): 3.117786
• Log P: 3.11786
• Molar Refractivity: 104.8463 cm^3
• Polarizability: 39.6471 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.24
• LOG S: -4.66
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 3