2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol

• ChemBase ID: 437893
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1ccc(CCC(O)(C)C)cc1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCCOC(C1)Cn1cccn1)(O)C
• InChI: InChI=1S/C21H31N3O2/c1-21(2,25)10-9-18-5-7-19(8-6-18)15-23-12-4-14-26-20(16-23)17-24-13-3-11-22-24/h3,5-8,11,13,20,25H,4,9-10,12,14-17H2,1-2H3
• InChIKey: PLXRQJKTRZTTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol
• IUPAC Traditional name: 2-methyl-4-(4-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)butan-2-ol
• Synonyms: 2-methyl-4-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}phenyl)-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19158398
• LogD (pH = 7.4): 1.5542599
• Log P: 2.7084816
• Molar Refractivity: 116.4321 cm^3
• Polarizability: 40.77939 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -3.3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 7