cyclohexyl({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol

• ChemBase ID: 471108
• Molecular Formular: C27H31N3O4
• Molecular Mass: 461.55274
• Monoisotopic Mass: 461.23145649
• SMILES: c1(C(=O)N2Cc3cc(C(C4CCCCC4)O)ccc3OCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCOc2c(C1)cc(cc2)C(C1CCCCC1)O
• InChI: InChI=1S/C27H31N3O4/c1-33-25-10-6-5-9-23(25)30-18-22(16-28-30)27(32)29-13-14-34-24-12-11-20(15-21(24)17-29)26(31)19-7-3-2-4-8-19/h5-6,9-12,15-16,18-19,26,31H,2-4,7-8,13-14,17H2,1H3
• InChIKey: VHBQTKYUSIADPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl({4-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl})methanol
• IUPAC Traditional name: cyclohexyl({4-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl})methanol
• Synonyms: cyclohexyl(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.211365
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.001358
• LogD (pH = 7.4): 4.001363
• Log P: 4.001363
• Molar Refractivity: 131.0926 cm^3
• Polarizability: 50.60166 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.81
• LOG S: -6.3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 4