2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 343255
• Molecular Formular: C27H35N5O3
• Molecular Mass: 477.5985
• Monoisotopic Mass: 477.27399001
• SMILES: n1(ncc(c1)CN1Cc2c(OCC1)ccc(c2)CN1CCN(CC1)CCO)c1c(OC)cccc1
• Canonical SMILES: OCCN1CCN(CC1)Cc1ccc2c(c1)CN(CCO2)Cc1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C27H35N5O3/c1-34-27-5-3-2-4-25(27)32-20-23(17-28-32)19-31-13-15-35-26-7-6-22(16-24(26)21-31)18-30-10-8-29(9-11-30)12-14-33/h2-7,16-17,20,33H,8-15,18-19,21H2,1H3
• InChIKey: HFQNEBGDRMXWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)methyl]piperazin-1-yl}ethanol
• Synonyms: 2-{4-[(4-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)methyl]-1-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5200888
• LogD (pH = 7.4): 1.4767687
• Log P: 2.336481
• Molar Refractivity: 139.4175 cm^3
• Polarizability: 54.192722 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 3.68
• LOG S: -2.06
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7