4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase ID: 394811
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: c1(c(nn(c1)C)C)CN1Cc2c(c(cc(c2)c2c(C)cccc2)O)OCC1
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCOc2c(C1)cc(cc2O)c1ccccc1C
• InChI: InChI=1S/C22H25N3O2/c1-15-6-4-5-7-20(15)17-10-18-13-25(8-9-27-22(18)21(26)11-17)14-19-12-24(3)23-16(19)2/h4-7,10-12,26H,8-9,13-14H2,1-3H3
• InChIKey: NWMSIONTFIMMHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC Traditional name: 4-[(1,3-dimethylpyrazol-4-yl)methyl]-7-(2-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• Synonyms: 4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-7-(2-methylphenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.646644
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3550868
• LogD (pH = 7.4): 3.6146078
• Log P: 3.726231
• Molar Refractivity: 119.3607 cm^3
• Polarizability: 42.426624 Å^3
• Polar Surface Area: 50.52 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: 2.71
• LOG S: -3.16
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3