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

• ChemBase ID: 560317
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(c([nH]nc1C)C)CN1Cc2c(c(cc(c3sc(cc3)C)c2)O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc2CN(CCOc2c(c1)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H23N3O2S/c1-12-4-5-19(26-12)15-8-16-10-23(6-7-25-20(16)18(24)9-15)11-17-13(2)21-22-14(17)3/h4-5,8-9,24H,6-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: QSIGLOQPTHIMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.523726
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3780115
• LogD (pH = 7.4): 3.6077745
• Log P: 3.7117038
• Molar Refractivity: 106.1994 cm^3
• Polarizability: 41.05146 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.15
• LOG S: -3.58
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 3